Cocrystals of chlorzoxazone with carboxylic acids
Childs, Scott L.; Hardcastle, Kenneth I.; CrystEngComm 9 (2007) 364–; doi:10.1039/b703292g

data_7202857
_publ_section_title
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 Cocrystals of chlorzoxazone with carboxylic acids
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_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              364
_journal_paper_doi               10.1039/b703292g
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C7 H4 Cl N O2, C7 H6 O4'
_chemical_formula_sum            'C14 H10 Cl N O6'
_chemical_formula_weight         323.68
_chemical_melting_point          452.3
_chemical_name_common
'5-Chloro-2(3H)-benzoxazolone 2,4-dihydroxybenzoic acid'
_chemical_name_systematic
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5-Chloro-2(3H)-benzoxazolone 2,4-dihydroxybenzoic acid

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.722(3)
_cell_angle_beta                 88.476(2)
_cell_angle_gamma                66.354(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7431(5)
_cell_length_b                   8.0503(6)
_cell_length_c                   13.8001(10)
_cell_measurement_reflns_used    1206
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.81
_cell_measurement_theta_min      3.26
_cell_volume                     669.09(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.843
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3349
_diffrn_reflns_theta_full        67.05
_diffrn_reflns_theta_max         67.05
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    2.840
_exptl_absorpt_correction_T_max  0.7643
_exptl_absorpt_correction_T_min  0.6289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10, Sheldrick 2003'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+0.3796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                1801
_reflns_number_total             2014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703292g.txt
_cod_data_source_block           a13g120
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202857