Diphenic acid–4,4'-bipyridine (2/1)
Lee, Ting Wai; Lau, Jasmine Po Kwan; Szeto, Lap; Acta Crystallographica Section E 59 (2003) o942–o944; doi:10.1107/S1600536803012194

data_2202457
_publ_section_title
;
 Diphenic acid--4,4'-bipyridine (2/1)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o942
_journal_page_last               o944
_journal_paper_doi               10.1107/S1600536803012194
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C28 H20 O8, C10 H8 N2'
_chemical_formula_sum            'C38 H28 N2 O8'
_chemical_formula_weight         640.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                99.45(5)
_cell_angle_beta                 100.93(3)
_cell_angle_gamma                98.42(5)
_cell_formula_units_Z            1
_cell_length_a                   6.498(2)
_cell_length_b                   8.002(7)
_cell_length_c                   16.208(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      13.2
_cell_volume                     802.4(8)
_computing_cell_refinement       'AFC Diffractometer Control'
_computing_data_collection
'AFC Diffractometer Control (Molecular Structure Corporation, 1992)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       '\w/2-\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3049
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        -0.91
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             334.00
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w = 1/[(\s)^2^(Fo)+0.00016(Fo)^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                1448
_reflns_number_total             2830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6221.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 38 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C38 H28 N2 O8 '
_cod_database_code               2202457