Di-μ-chlorido-bis[chlorido(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II)]
Yang, Xiao-Mao; Leng, Qing-Bo; Chen, Yi; He, You-Gang; Luo, Shi-Wu; Acta Crystallographica Section E 65 (2009) m567–; doi:10.1107/S1600536809014482

data_2221580
_publ_section_title
Di-\m-chlorido-bis[chlorido(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)]
_journal_coeditor_code           AT2764
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m567
_journal_paper_doi               10.1107/S1600536809014482
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn2 Cl4 (C12 H8 N2)2]'
_chemical_formula_moiety         'C24 H16 Cl4 N4 Zn2'
_chemical_formula_sum            'C24 H16 Cl4 N4 Zn2'
_chemical_formula_weight         632.95
_chemical_name_systematic
;
Di-\m-chlorido-bis[chlorido(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')zinc(II)]
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.502(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8537(12)
_cell_length_b                   17.873(2)
_cell_length_c                   13.3798(12)
_cell_measurement_reflns_used    3822
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.332
_cell_measurement_theta_min      2.278
_cell_volume                     2259.3(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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7229
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.620
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.6359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000))'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.430
_refine_ls_abs_structure_details 'Flack (1983), 1983 Freidel pairs'
_refine_ls_abs_structure_Flack   0.079(12)
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4218
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0329
_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^)+(0.03P)^2^+0.16P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                3453
_reflns_number_total             4218
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2764.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2221580
_cod_database_fobs_code          2221580