Bis(1<i>H</i>-imidazole-κ<i>N</i>^3^)bis(4-methylbenzoato-κ<i>O</i>)zinc(II) 4-methylbenzoic acid disolvate
Gu, Chang-Sheng; Hao, Xiao-Min; Song, Wen-Dong; Yan, Jian-Bin; Acta Crystallographica Section E 63 (2007) m895–m897; doi:10.1107/S1600536807005715

data_2212707
_publ_section_title
;Bis(1<i>H</i>-imidazole-\k<i>N</i>^3^)bis(4-methylbenzoato-\k<i>O</i>)zinc(II)
 4-methylbenzoic acid disolvate
;
_journal_coeditor_code           SU2007
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m895
_journal_page_last               m897
_journal_paper_doi               10.1107/S1600536807005715
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C8 H7 O2)2 (C7 H6 N2)2], 2C8 H8 O2'
_chemical_formula_moiety         'C30 H26 N4 O4 Zn, 2(C8 H8 O2)'
_chemical_formula_sum            'C46 H42 N4 O8 Zn'
_chemical_formula_weight         844.21
_chemical_name_systematic
;
Bis(1H-imidazole-\kN^3^)bis(4-methylbenzoato-\kO)zinc(II)
4-methylbenzoic acid disolvate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.141(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.8162(15)
_cell_length_b                   6.0773(3)
_cell_length_c                   24.8610(13)
_cell_measurement_reflns_used    12833
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.35
_cell_volume                     4170.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_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  0.0985
_diffrn_reflns_av_sigmaI/netI    0.1097
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12833
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.8923
_exptl_absorpt_correction_T_min  0.8195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0344P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                1941
_reflns_number_total             3660
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2212707
_cod_database_fobs_code          2212707