[2,6-Bis(1<i>H</i>-benzimidazol-2-yl)pyridine]dichlorozinc(II) <i>N</i>,<i>N</i>-dimethylformamide solvate
Chen, Tsun-Ren; Acta Crystallographica Section E 60 (2004) m1544–m1546; doi:10.1107/S1600536804024079

data_2204339
_publ_section_title
;
 [2,6-Bis(1<i>H</i>-benzimidazol-2-yl)pyridine]dichlorozinc(II)
 <i>N</i>,<i>N</i>-dimethylformamide solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1544
_journal_page_last               m1546
_journal_paper_doi               10.1107/S1600536804024079
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn Cl2 (C19 H13 N5)] , C3 H7 N O'
_chemical_formula_moiety         'C19 H13 Cl2 N5 Zn , C3 H7 N O'
_chemical_formula_sum            'C22 H20 Cl2 N6 O Zn'
_chemical_formula_weight         520.71
_chemical_name_systematic
;
[2,6-Bis(1H-benzimidazol-2-yl)pyridine]dichlorozinc(II) N,N-dimethylformamide
solvate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.640(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.594(3)
_cell_length_b                   7.889(2)
_cell_length_c                   19.811(4)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.46
_cell_measurement_theta_min      4.98
_cell_volume                     2225.6(9)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5087
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XEMP in XSCANS; Siemens, 1996)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rod
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.729
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         3910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0475P)^2^+3.1157P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                2705
_reflns_number_total             3910
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6080.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204339
_cod_database_fobs_code          2204339