Crystal structure of bis(homophthalato)-bis[2,2'-(1,2-ethanediyl)bis(1H-benzimidazole)]dicadmium(II), Cd2(C9H6O4)2(C16H14N4)2
Wei-Xing Zhao; Pu-Hong Wen; Guo-Dong Feng; Yan Wang; Luan Jiang; Hong-Bo Jiang; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 785–; doi:

data_8102877
_publ_contact_author
;
Prof. Dr. Pu-Hong Wen
Department of Chemistry and Chemical Engineering
Baoji University of Arts and Science
Baoji, Shaanxi 721013
People's Republic of China 
;
_publ_section_title
;
 Crystal structure of
 bis(homophthalato)-bis[2,2'-(1,2-ethanediyl)bis(1H-benzimidazole)]dicadmium(II),
 Cd2(C9H6O4)2(C16H14N4)2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              785
_journal_volume                  225
_journal_year                    2010
_chemical_compound_source        'See text'
_chemical_formula_moiety         'C50 H40 Cd2 N8 O8'
_chemical_formula_sum            'C50 H40 Cd2 N8 O8'
_chemical_formula_weight         1105.72
_chemical_name_systematic
; 
bis[2'2-(1,2-ethanediyl)bis(1H-benzimidazole)]-
dicadmium(II) di(2-benzoate-acetate) 
;
_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                71.379(5)
_cell_angle_beta                 70.437(5)
_cell_angle_gamma                88.038(5)
_cell_formula_units_Z            1
_cell_length_a                   10.429(5)
_cell_length_b                   10.756(5)
_cell_length_c                   11.322(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1130.3(9)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.896
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6950
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5038
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0387P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                4325
_reflns_number_total             5038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3239.cff
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               8102877