data_5_93GPa

_audit_creation_method           CRYSTALS_ver_12.80
_chemical_name_systematic        '2-hydroxybenzaldehyde oxime'
_chemical_name_common            salicylaldoxime
_chemical_formula_moiety         'C7 H7 N1 O2'
_chemical_formula_sum            'C7 H7 N1 O2'
_chemical_formula_weight         137.14
_chemical_melting_point          59-61
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz

x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
;

_cell_length_a                   7.677(3) 

_cell_length_b                   5.7731(8)

_cell_length_c                   12.159(3)

_cell_angle_alpha                90

_cell_angle_beta                 110.62(2)

_cell_angle_gamma                90

_cell_volume                     504.4(3)

_cell_formula_units_Z            4

_cell_measurement_reflns_used    323

_cell_measurement_theta_min      3

_cell_measurement_theta_max      21

_cell_measurement_temperature    293

_exptl_crystal_description       block

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.18

_exptl_crystal_size_mid          0.15

_exptl_crystal_size_min          0.10

_exptl_crystal_density_diffrn    1.806

_exptl_crystal_density_meas      ?

_exptl_crystal_F_000             288

_exptl_absorpt_coefficient_mu    0.134

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   'SADABS version 2004/1'

_exptl_absorpt_correction_T_min  0.46

_exptl_absorpt_correction_T_max  0.99

_diffrn_ambient_temperature      293

_diffrn_radiation_type           synchrotron

_diffrn_radiation_wavelength     0.6889

_diffrn_radiation_monochromator  silicon

_diffrn_measurement_device_type  'Bruker-Nonius Apex II CCD'

_diffrn_measurement_method       \w

_diffrn_reflns_number            1157

_diffrn_reflns_av_R_equivalents  0.126

_diffrn_reflns_theta_min         3.581

_diffrn_reflns_theta_max         23.259

_diffrn_reflns_theta_full        18.142

_diffrn_measured_fraction_theta_max 0.375

_diffrn_measured_fraction_theta_full 0.424

_diffrn_reflns_limit_h_min       -3

_diffrn_reflns_limit_h_max       3

_diffrn_reflns_limit_k_min       -6

_diffrn_reflns_limit_k_max       6

_diffrn_reflns_limit_l_min       -12

_diffrn_reflns_limit_l_max       12

_diffrn_standards_number         0

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_reflns_number_total             296

_reflns_number_gt                191

_reflns_threshold_expression     I>2.00u(I)

_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_R_factor_all          0.1534

_refine_ls_R_factor_gt           0.1253

_refine_ls_wR_factor_all         0.2752

_refine_ls_wR_factor_gt          0.2513

_refine_ls_wR_factor_ref         0.2752

_refine_ls_goodness_of_fit_ref   0.8169

_refine_ls_number_reflns         268

_refine_ls_number_parameters     47

_refine_ls_number_restraints     95

_refine_ls_hydrogen_treatment    mixed

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
149. 193. 87.2 12.1
;


_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct

_refine_ls_shift/su_max          0.000022

_refine_diff_density_max         0.37

_refine_diff_density_min         -0.40

_refine_ls_extinction_method     None

_refine_special_details          
;
The hydrogens on carbon atoms (H3, H6, H7, H8, H9) were placed geometrically,
then refined subject to geometrical restraints and finally allowed to ride on
the host carbon. The hydrogens on O1 and O5 were found in a fourier difference
map and then refined subject to an O-H distance restraint of 0.82 Angstroms.

Global vibration restraints were applied as well as shift limiting restraints.
;


loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source

C 0.0033 0.0016 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_computing_data_collection       'APEX-II (Bruker-Nonius, 2000)'

_computing_cell_refinement       SAINT

_computing_data_reduction        'SAINT (Bruker-Nonius, 2003)'

_computing_structure_solution    'SIR92 (Altomare et al., 1994)'

_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'

_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group

O O1 0.689(3) 0.9805(13) 0.6045(7) 0.0166(16) Uiso 1.0000 . .
N N2 0.627(3) 0.8183(15) 0.5158(9) 0.0170(15) Uiso 1.0000 . .
C C3 0.734(4) 0.6447(18) 0.5284(11) 0.0170(15) Uiso 1.0000 . .
C C4 0.705(4) 0.4655(18) 0.4408(10) 0.0161(14) Uiso 1.0000 . .
C C5 0.543(4) 0.4453(18) 0.3389(11) 0.0162(14) Uiso 1.0000 . .
C C6 0.530(3) 0.2528(18) 0.2715(11) 0.0154(15) Uiso 1.0000 . .
C C7 0.659(3) 0.0900(18) 0.2900(11) 0.0156(15) Uiso 1.0000 . .
C C8 0.833(3) 0.1132(18) 0.3851(11) 0.0166(15) Uiso 1.0000 . .
C C9 0.840(3) 0.2964(17) 0.4603(10) 0.0157(15) Uiso 1.0000 . .
O O5 0.418(3) 0.6131(12) 0.3129(7) 0.0175(16) Uiso 1.0000 . .
H H3 0.8361 0.6314 0.5980 0.0269 Uiso 1.0000 . .
H H6 0.4181 0.2323 0.2089 0.0260 Uiso 1.0000 . .
H H7 0.6413 -0.0363 0.2403 0.0260 Uiso 1.0000 . .
H H8 0.9323 0.0115 0.3962 0.0271 Uiso 1.0000 . .
H H9 0.9454 0.3075 0.5279 0.0250 Uiso 1.0000 . .
H H1 0.608(6) 1.077(6) 0.574(6) 0.0330 Uiso 1.0000 . .
H H5 0.320(6) 0.602(8) 0.257(5) 0.0500 Uiso 1.0000 . .

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag

O1 N2 . . 1.381(12) yes
O1 H1 . . 0.8200(9) no
N2 C3 . . 1.27(2) yes
C3 C4 . . 1.445(18) yes
C3 H3 . . 0.931 no
C4 C5 . . 1.42(3) yes
C4 C9 . . 1.38(3) yes
C5 C6 . . 1.363(17) yes
C5 O5 . . 1.32(2) yes
C6 C7 . . 1.33(3) yes
C6 H6 . . 0.932 no
C7 C8 . . 1.43(2) yes
C7 H7 . . 0.926 no
C8 C9 . . 1.388(18) yes
C8 H8 . . 0.932 no
C9 H9 . . 0.932 no
O5 H5 . . 0.8200(9) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag

N2 O1 H1 . . . 96(4) no
O1 N2 C3 . . . 114.2(13) yes
N2 C3 C4 . . . 123.3(15) yes
N2 C3 H3 . . . 118.4 no
C4 C3 H3 . . . 118.3 no
C3 C4 C5 . . . 124(2) yes
C3 C4 C9 . . . 117.8(15) yes
C5 C4 C9 . . . 117.8(12) yes
C4 C5 C6 . . . 116.6(17) yes
C4 C5 O5 . . . 119.2(11) yes
C6 C5 O5 . . . 124.1(14) yes
C5 C6 C7 . . . 125.6(15) yes
C5 C6 H6 . . . 116.5 no
C7 C6 H6 . . . 117.8 no
C6 C7 C8 . . . 120.0(12) yes
C6 C7 H7 . . . 121.0 no
C8 C7 H7 . . . 118.9 no
C7 C8 C9 . . . 114.2(18) yes
C7 C8 H8 . . . 122.6 no
C9 C8 H8 . . . 123.1 no
C8 C9 C4 . . . 125.1(13) yes
C8 C9 H9 . . . 116.8 no
C4 C9 H9 . . . 118.0 no
C5 O5 H5 . . . 121(4) no


