Bis(benzimidazole-κ<i>N</i>)bis(4-formylbenzoato-κ<i>O</i>)zinc(II) monohydrate
Deng, Zhao-Peng; Gao, Shan; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m1712–m1712; doi:10.1107/S1600536807023604

data_2213698
_publ_section_title
;
 Bis(benzimidazole-\k<i>N</i>)bis(4-formylbenzoato-\k<i>O</i>)zinc(II)
 monohydrate
;
_journal_coeditor_code           BT2365
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1712
_journal_page_last               m1712
_journal_paper_doi               10.1107/S1600536807023604
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C8 H5 O3 )2 (C7 H6 N2 )2 ]. H2 O'
_chemical_formula_moiety         '[(C7 H6 N2)2 (C8 H5 O3)2 Zn], H2 O'
_chemical_formula_sum            'C30 H24 N4 O7 Zn'
_chemical_formula_weight         617.90
_chemical_name_systematic
;
Bis(benzimidazole-\k<i>N</i>)bis(4-formylbenzoato-\k<i>O</i>)\
zinc(II) monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 92.9540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.7968(8)
_cell_length_b                   17.0524(8)
_cell_length_c                   23.8480(10)
_cell_measurement_reflns_used    13980
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     5603.2(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID IP diffractometer'
_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  0.068
_diffrn_reflns_av_sigmaI/netI    0.061
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27096
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.67
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6393
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0884P)^2^+4.8786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1941
_reflns_number_gt                3298
_reflns_number_total             6393
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2365.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking atom 'O1w'' as belonging to disorder assembly 'A' after consulting
 the original publication.

 Antanas Vaitkus,
 2017-11-25
;
_cod_original_cell_volume        5603.1(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213698
_cod_database_fobs_code          2213698