The cocrystal of 3-hydroxy-2-naphthoic acid and 4,4'-bipyridine
Lou, Ben-Yong; Huang, Xiao-Dong; Lin, Xiang-Chao; Acta Crystallographica Section C 62 (2006) o310–o311; doi:10.1107/S0108270106013461

data_2015340
_publ_section_title
;
 The cocrystal of 3-hydroxy-2-naphthoic acid and 4,4'-bipyridine
;
_journal_coeditor_code           AV3011
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o310
_journal_page_last               o311
_journal_paper_doi               10.1107/S0108270106013461
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         '2 (C11 H8 O3), C10 H8 N2'
_chemical_formula_sum            'C32 H24 N2 O6'
_chemical_formula_weight         532.54
_chemical_name_systematic
;
3-hydroxy-2-naphthoic--4,4'-bipyridine (2/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.799(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.999(5)
_cell_length_b                   11.735(7)
_cell_length_c                   12.393(7)
_cell_measurement_reflns_used    2304
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4372
_cell_measurement_theta_min      2.8736
_cell_volume                     1293.3(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corporation, 2000)'
_computing_data_reduction        CrystalClear
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Make and Model?? CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9720
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8210
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.187
_refine_ls_extinction_coef       0.29(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0542
_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/[\s^2^(Fo^2^)+(0.0944P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                1768
_reflns_number_total             2934
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3011.cif
_cod_data_source_block           I
_cod_original_cell_volume        1293.4(13)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2015340
_cod_database_fobs_code          2015340