Dichloridobis(3-chloropyridine-κ<i>N</i>)zinc
Liu, Yan-Hui; Xu, Lin; Dai, Dong-Mei; Zou, Jian-Wei; Acta Crystallographica Section E 67 (2011) m915–; doi:10.1107/S1600536811020447

data_2230805
_publ_section_title
;
 Dichloridobis(3-chloropyridine-\k<i>N</i>)zinc
;
_journal_coeditor_code           NC2231
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m915
_journal_paper_doi               10.1107/S1600536811020447
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn Cl2 (C5 H4 Cl N)2]'
_chemical_formula_moiety         'C10 H8 Cl4 N2 Zn'
_chemical_formula_sum            'C10 H8 Cl4 N2 Zn'
_chemical_formula_weight         363.35
_chemical_name_systematic
;
Dichloridobis(3-chloropyridine-\k<i>N</i>)zinc
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.17(3)
_cell_angle_beta                 91.14(3)
_cell_angle_gamma                117.37(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3429(15)
_cell_length_b                   7.9220(16)
_cell_length_c                   13.259(3)
_cell_measurement_reflns_used    2456
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      2.12
_cell_volume                     680.5(3)
_computing_cell_refinement       'XSCANS (Siemens, 1994)'
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and 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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5839
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.566
_exptl_absorpt_correction_T_max  0.6413
_exptl_absorpt_correction_T_min  0.3981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.820
_refine_diff_density_min         -1.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0510P)^2^+1.6856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                2066
_reflns_number_total             2640
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2231.cif
_cod_data_source_block           I
_cod_original_cell_volume        680.5(2)
_cod_database_code               2230805
_cod_database_fobs_code          2230805