Poly[[[μ-3,3'-(dimethylsilanediyl)dibenzoato][μ-1,1'-(1,4-phenylene)di-1<i>H</i>-imidazole]zinc] monohydrate]
Huang, Guohui; Bei, Yiling; Acta Crystallographica Section E 68 (2012) m865–m866; doi:10.1107/S1600536812019642

data_2235399
_publ_section_title
;
 Poly[[[\m-3,3'-(dimethylsilanediyl)dibenzoato][\m-1,1'-(1,4-phenylene)di-1<i>H</i>-imidazole]zinc]
 monohydrate]
;
_journal_coeditor_code           DS2187
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m865
_journal_page_last               m866
_journal_paper_doi               10.1107/S1600536812019642
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C16 H14 O4 Si) (C12 H10 N4)], H2 O'
_chemical_formula_moiety         'C28 H26 N4 O5 Si Zn'
_chemical_formula_sum            'C28 H26 N4 O5 Si Zn'
_chemical_formula_weight         591.99
_chemical_name_systematic
;
Poly[[[\m-4,4'-(dimethylsilanediyl)dibenzoato][\m-1,1'-(1,4-
phenylene)di-1<i>H</i>-imidazole]zinc] monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.029(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4480(11)
_cell_length_b                   23.959(3)
_cell_length_c                   12.3083(13)
_cell_measurement_reflns_used    2106
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.29
_cell_volume                     2617.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15353
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.9502
_exptl_absorpt_correction_T_min  0.8607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.738
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0685P)^2^+1.2685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                3694
_reflns_number_total             5881
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ds2187.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235399