Entangled Zn(ii)/Cd(ii) coordination complexes based on a flexible bis(methylbenzimidazole) ligand and different dicarboxylates
Liu, Lu; Huang, Chao; Wang, Zhengchuang; Wu, Dongqing; Hou, Hongwei; Fan, Yaoting; CrystEngComm 15 (2013) 7095–; doi:10.1039/c3ce40823j

data_7210855
_publ_section_title
;
 Entangled Zn(ii)/Cd(ii) coordination complexes based on a flexible
 bis(methylbenzimidazole) ligand and different dicarboxylates
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              7095
_journal_paper_doi               10.1039/c3ce40823j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C72 H68 N8 O12 S2 Zn2'
_chemical_formula_sum            'C72 H68 N8 O12 S2 Zn2'
_chemical_formula_weight         1432.20
_chemical_name_systematic
; 
 ? 
;
_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                97.91(3)
_cell_angle_beta                 95.29(3)
_cell_angle_gamma                95.71(3)
_cell_formula_units_Z            2
_cell_length_a                   14.083(3)
_cell_length_b                   14.906(3)
_cell_length_c                   16.326(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3358.2(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0730
_diffrn_reflns_av_sigmaI/netI    0.1229
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25839
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.8358
_exptl_absorpt_correction_T_min  0.7976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         12227
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.0950
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1638P)^2^+2.1901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2391
_refine_ls_wR_factor_ref         0.2903
_reflns_number_gt                7329
_reflns_number_total             12227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40823j.txt
_cod_data_source_block           complex7
_cod_database_code               7210855