Dichlorido(5,5'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')zinc(II)
Khalighi, Aida; Ahmadi, Roya; Amani, Vahid; Khavasi, Hamid Reza; Acta Crystallographica Section E 64 (2008) m1211–m1212; doi:10.1107/S1600536808027104

data_2219367
_publ_section_title
;
 Dichlorido(5,5'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')zinc(II)
;
_journal_coeditor_code           HK2517
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1211
_journal_page_last               m1212
_journal_paper_doi               10.1107/S1600536808027104
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn Cl2 (C12 H12 N2)]'
_chemical_formula_moiety         'C12 H12 Cl2 N2 Zn'
_chemical_formula_sum            'C12 H12 Cl2 N2 Zn'
_chemical_formula_weight         320.53
_chemical_name_systematic
;
Dichlorido(5,5'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')zinc(II)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.267(2)
_cell_length_b                   11.1704(16)
_cell_length_c                   14.9328(14)
_cell_measurement_reflns_used    2610
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      2.21
_cell_volume                     2713.4(6)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14309
_diffrn_reflns_theta_full        29.30
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.182
_exptl_absorpt_correction_T_max  0.8600
_exptl_absorpt_correction_T_min  0.6120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.304
_refine_ls_abs_structure_details 'Flack (1983), 3320 Friedel pairs'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         7167
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+2.0209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                4463
_reflns_number_total             7167
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2517.cif
_cod_data_source_block           I
_cod_database_code               2219367
_cod_database_fobs_code          2219367