Tetrakis(μ-benzoato-κ^2^<i>O</i>:<i>O</i>')bis{[4-(dimethylamino)pyridine-κ<i>N</i>^1^]zinc(II)}
Yu, Zhe-Yin; Lin, Kun-Hua; Zhang, Fei-Fei; Shao, Min; Li, Ming; Acta Crystallographica Section E 67 (2011) m206–; doi:10.1107/S1600536811001188

data_2228956
_publ_section_title
;
 Tetrakis(\m-benzoato-\k^2^<i>O</i>:<i>O</i>')bis{[4-(dimethylamino)pyridine-\k<i>N</i>^1^]zinc(II)}
;
_journal_coeditor_code           BQ2273
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m206
_journal_paper_doi               10.1107/S1600536811001188
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn2 (C7 H5 O2)4 (C7 H10 N2)2]'
_chemical_formula_moiety         'C42 H40 N4 O8 Zn2'
_chemical_formula_sum            'C42 H40 N4 O8 Zn2'
_chemical_formula_weight         859.56
_chemical_name_systematic
;
Tetrakis(\m-benzoato-\k^2^<i>O</i>:<i>O</i>')bis{[4-
(dimethylamino)pyridine-\k<i>N</i>^1^]zinc(II)}
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.6160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3146(12)
_cell_length_b                   11.1558(13)
_cell_length_c                   17.324(2)
_cell_measurement_reflns_used    3350
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.19
_cell_measurement_theta_min      2.36
_cell_volume                     1983.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10123
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.7857
_exptl_absorpt_correction_T_min  0.7024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0188P)^2^+1.4303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                2860
_reflns_number_total             3515
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2273.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228956
_cod_database_fobs_code          2228956