#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:23:10 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236473 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/40/1554037.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1554037
loop_
_publ_author_name
'Manin, Alex N.'
'Voronin, Alexander P.'
'Shishkina, Anastasia V.'
'Vener, Mikhail V.'
'Churakov, Andrei V.'
'Perlovich, German L.'
_publ_section_title
;
 Influence of Secondary Interactions on the Structure, Sublimation
 Thermodynamics, and Solubility of Salicylate:4-Hydroxybenzamide
 Cocrystals. Combined Experimental and Theoretical Study.
;
_journal_issue                   33
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              10466
_journal_page_last               10477
_journal_paper_doi               10.1021/acs.jpcb.5b05082
_journal_volume                  119
_journal_year                    2015
_chemical_formula_moiety         'C7 H6 O3, C7 H7 N O2'
_chemical_formula_sum            'C14 H13 N O5'
_chemical_formula_weight         275.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 115.187(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8869(5)
_cell_length_b                   8.01874(18)
_cell_length_c                   12.8184(4)
_cell_measurement_reflns_used    3163
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      29.2792
_cell_measurement_theta_min      2.8462
_cell_volume                     1291.69(8)
_computing_cell_refinement       'bruker XSCANS'
_computing_data_collection       'bruker XSCANS'
_computing_data_reduction        'BRUKER SHELXTL'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'BRUKER SHELXTL'
_computing_structure_solution    'BRUKER SHELXTL'
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 16.2060
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9757
_diffrn_reflns_theta_full        29.27
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87611
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0472P)²+0.1517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                2432
_reflns_number_total             3108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp5b05082_si_003.cif
_cod_data_source_block           327
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1291.68(6)
_cod_database_code               1554037
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_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_symmetry_multiplicity
_atom_site_calc_flag
O1 O 0.07731(8) 0.30090(12) -0.03759(8) 0.0300(2) Uani 1 1 d
H3a H -0.1067(17) 0.195(2) 0.0780(17) 0.068(6) Uiso 1 1 d
O2 O 0.00263(8) 0.29947(11) 0.08592(8) 0.0301(2) Uani 1 1 d
O3 O -0.16686(8) 0.12776(12) 0.03929(8) 0.0328(3) Uani 1 1 d
C1 C -0.08323(10) 0.15294(14) -0.09082(10) 0.0214(3) Uani 1 1 d
C2 C -0.16405(10) 0.09270(15) -0.06330(10) 0.0231(3) Uani 1 1 d
H1 H 0.1298(16) 0.360(2) 0.0213(16) 0.062(6) Uiso 1 1 d
C3 C -0.24502(11) -0.00645(16) -0.14187(11) 0.0280(3) Uani 1 1 d
H3 H -0.2988(13) -0.0444(18) -0.1237(13) 0.038(4) Uiso 1 1 d
C4 C -0.24559(12) -0.04235(17) -0.24728(12) 0.0313(3) Uani 1 1 d
H4 H -0.3033(13) -0.1068(18) -0.3031(13) 0.037(4) Uiso 1 1 d
C5 C -0.16614(13) 0.01722(18) -0.27615(12) 0.0334(3) Uani 1 1 d
H5 H -0.1661(12) -0.0091(17) -0.3503(13) 0.034(4) Uiso 1 1 d
C6 C -0.08541(11) 0.11321(17) -0.19859(11) 0.0280(3) Uani 1 1 d
H6 H -0.0277(12) 0.1569(17) -0.2157(12) 0.028(4) Uiso 1 1 d
C7 C 0.00209(10) 0.25695(14) -0.00705(11) 0.0228(3) Uani 1 1 d
O4 O 0.23804(7) 0.46296(11) 0.11546(7) 0.0277(2) Uani 1 1 d
O5 O 0.63006(8) 0.86606(13) 0.47718(8) 0.0353(3) Uani 1 1 d
H5a H 0.6673(16) 0.896(2) 0.4346(16) 0.063(6) Uiso 1 1 d
N1 N 0.18589(10) 0.47467(14) 0.25858(10) 0.0285(3) Uani 1 1 d
H1b H 0.1927(13) 0.5105(18) 0.3274(14) 0.039(4) Uiso 1 1 d
H1a H 0.1255(15) 0.414(2) 0.2119(15) 0.058(5) Uiso 1 1 d
C14 C 0.25415(10) 0.51182(14) 0.21514(11) 0.0228(3) Uani 1 1 d
C8 C 0.35104(10) 0.60984(14) 0.28424(10) 0.0223(3) Uani 1 1 d
C9 C 0.41278(11) 0.67168(16) 0.23156(11) 0.0251(3) Uani 1 1 d
H9 H 0.3880(11) 0.6532(16) 0.1503(12) 0.028(4) Uiso 1 1 d
C11 C 0.53863(11) 0.78567(16) 0.41062(11) 0.0264(3) Uani 1 1 d
C10 C 0.50602(11) 0.75837(15) 0.29337(11) 0.0251(3) Uani 1 1 d
H10 H 0.5458(12) 0.8019(17) 0.2531(12) 0.029(4) Uiso 1 1 d
C13 C 0.38367(12) 0.64177(19) 0.40179(12) 0.0335(3) Uani 1 1 d
H13 H 0.3396(14) 0.604(2) 0.4422(14) 0.054(5) Uiso 1 1 d
C12 C 0.47614(13) 0.7292(2) 0.46339(12) 0.0371(4) Uani 1 1 d
H12 H 0.5008(15) 0.748(2) 0.5452(16) 0.053(5) Uiso 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
