Crystal structure of bis(homophthalato)-bis[2,2'-(1,2-ethanediyl)bis(1H-benzimidazole)]dizinc(II), Zn2(C9H6O4)2(C16H14N4)2
Yan Wang; Pu-Hong Wen; Wei-Xing Zhao; Guo-Dong Feng; Luan Jiang; Hong-Bo Jiang; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 43–; doi:

data_8103075
_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)]dizinc(II),
 Zn2(C9H6O4)2(C16H14N4)2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              43
_journal_volume                  226
_journal_year                    2011
_chemical_compound_source        'See text'
_chemical_formula_sum            'C50 H40 N8 O8 Zn2'
_chemical_formula_weight         1011.64
_chemical_name_systematic
;
bis[2'2-(1,2-ethanediyl)bis(1H-benzimidazole)]-
dizinc(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                72.971(5)
_cell_angle_beta                 70.632(5)
_cell_angle_gamma                86.262(5)
_cell_formula_units_Z            1
_cell_length_a                   9.841(5)
_cell_length_b                   10.638(5)
_cell_length_c                   11.772(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1111.0(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 0.901
_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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6846
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                3301
_reflns_number_total             4952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3250.cff
_cod_data_source_block           11
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               8103075