Crystal structure of ethylene-4,4'-di(oxybenzoic acid)-4,4'-bipyridine (1:1), C~16~H~14~O~6~ · C~10~H~8~N~2~
Qi, Guang-Cai; Tang, Long; Li, Dong-Sheng; Fu, Feng; Wang, Ji-Jiang; Guo, Li; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 237–238; doi:

data_8102132
_publ_section_title
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Crystal structure of ethylene-4,4'-di(oxybenzoic acid)-4,4'-bipyridine 
(1:1), C~16~H~14~O~6~ &#x00B7; C~10~H~8~N~2~
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              237
_journal_page_last               238
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     'C10H8N2 &#x00B7; C16H14O6'
_chemical_formula_sum            'C26 H22 N2 O6'
_chemical_formula_weight         458.46
_chemical_name_systematic
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 4,4'-bipyridine ethylene--di(4-oxybenzoic 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                87.880(3)
_cell_angle_beta                 80.469(2)
_cell_angle_gamma                76.185(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8088(10)
_cell_length_b                   11.9870(18)
_cell_length_c                   14.349(2)
_cell_measurement_reflns_used    485
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.89
_cell_measurement_theta_min      2.88
_cell_volume                     1121.5(3)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5732
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.9734
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0005(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1786
_refine_ls_R_factor_gt           0.0639
_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^)+(0.0647P)^2^+0.0282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1781
_reflns_number_gt                1550
_reflns_number_total             3921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2016.cff
_cod_data_source_block           xb1472
_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 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102132