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_7210851
_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         'C32 H34 N4 O4 Zn, H2 O'
_chemical_formula_sum            'C32 H36 N4 O5 Zn'
_chemical_formula_weight         622.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 116.74(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2171(18)
_cell_length_b                   10.278(2)
_cell_length_c                   17.086(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1445.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11679
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.8408
_exptl_absorpt_correction_T_min  0.8408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3461
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0465P)^2^+1.0736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                3025
_reflns_number_total             3461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40823j.txt
_cod_data_source_block           complex3
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7210851