Syntheses, crystal structures, and properties of complexes constructed with polybenzoate and 2,2′-bibenzimidazole
Xia, Chang-Kun; Lu, Can-Zhong; Yuan, Da-Qiang; Zhang, Quan-Zheng; Wu, Xiao-Yuan; Xiang, Sheng-Chang; Zhang, Jian-Jun; Wu, Ding-Ming; CrystEngComm 8 (2006) 281–; doi:10.1039/b600741d

data_7203284
_publ_section_title
;
 Syntheses, crystal structures, and properties of complexes constructed
 with polybenzoate and 2,2&#x2032;-bibenzimidazole
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              281
_journal_paper_doi               10.1039/b600741d
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C50 H40 N12 Ni O7'
_chemical_formula_weight         979.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.3040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1901(2)
_cell_length_b                   28.2433(4)
_cell_length_c                   14.470
_cell_measurement_reflns_used    8707
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.58
_cell_volume                     4977.83(11)
_computing_cell_refinement       ' Simens SMART '
_computing_data_collection       ' Simens SMART '
_computing_data_reduction        ' Simens SMART '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Simemens SMART CCD'
_diffrn_measurement_method       '\w scan '
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15973
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.321
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.1049
_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^)+(0.0000P)^2^+19.9041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2101
_reflns_number_gt                6326
_reflns_number_total             8707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b600741d.txt
_cod_data_source_block           6
_cod_original_cell_volume        4977.93(11)
_cod_original_sg_symbol_H-M      p2(1)/n
_cod_database_code               7203284