Tetrakis(μ-4-methylbenzoato-κ<i>O</i>:<i>O</i>')bis{[4-(dimethylamino)pyridine-κ<i>N</i>^1^]zinc(II)}
Bai, Lin-Shan; Liu, Xin-Hua; Xiao, Zhu-Ping; Acta Crystallographica Section E 65 (2009) m948–m949; doi:10.1107/S1600536809027603

data_2222733
_publ_section_title
Tetrakis(\m-4-methylbenzoato-\k<i>O</i>:<i>O</i>')bis{[4-(dimethylamino)pyridine-\k<i>N</i>^1^]zinc(II)}
_journal_coeditor_code           HK2733
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m948
_journal_page_last               m949
_journal_paper_doi               10.1107/S1600536809027603
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn2 (C8 H7 O2)4 (C7 H10 N2)2]'
_chemical_formula_moiety         'C46 H48 N4 O8 Zn2'
_chemical_formula_sum            'C46 H48 N4 O8 Zn2'
_chemical_formula_weight         915.66
_chemical_name_systematic
;
Tetrakis(\m-4-methylbenzoato-\k<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                 90.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9311(18)
_cell_length_b                   9.967(2)
_cell_length_c                   24.756(5)
_cell_measurement_reflns_used    3875
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      1.77
_cell_volume                     2203.5(8)
_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      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12095
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0468P)^2^+0.3207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                3432
_reflns_number_total             4326
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2733.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222733
_cod_database_fobs_code          2222733