Hydrogen-bond networks in the binary complexes of trigonal molecules with 4,4′-bipyridine
Saha, Binoy K.; Bhattacharya, Suman; CrystEngComm 12 (2010) 2369–; doi:10.1039/b915005f

data_7211804
_publ_section_title
;
 Hydrogen-bond networks in the binary complexes of trigonal molecules with
 4,4&#x2032;-bipyridine
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2369
_journal_paper_doi               10.1039/b915005f
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C12 H12 O6, C12 H10 O6, C10 H10 N2, C10 H8 N2'
_chemical_formula_sum            'C44 H40 N4 O12'
_chemical_formula_weight         816.80
_chemical_name_common
;2,4,6-trimethylbenzene-1,3,5-tricarboxylic acid, 4,4'-
bipyridine
;
_chemical_name_systematic
;
2,4,6-trimethylbenzene-1,3,5-tricarboxylic acid, 4,4'-bipyridine
;
_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                104.605(2)
_cell_angle_beta                 94.579(2)
_cell_angle_gamma                101.574(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7366(10)
_cell_length_b                   14.4942(16)
_cell_length_c                   16.4072(18)
_cell_measurement_reflns_used    3037
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.36
_cell_volume                     1950.9(4)
_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, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21480
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9778
_exptl_absorpt_correction_T_min  0.9640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS - Bruker Nonius area detector scaling and absorption correction - V2.10'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0831P)^2^+0.8023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                5672
_reflns_number_total             7967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915005f.txt
_cod_data_source_block           an238_m
_cod_database_code               7211804