Bis(4-chloropyridinium) tetrachloridonickelate(II)
Cao, Lili; Englert, Ulli; Li, Qi; Acta Crystallographica Section E 64 (2008) m377–m377; doi:10.1107/S1600536808001360

data_2217398
_publ_section_title
;
 Bis(4-chloropyridinium) tetrachloridonickelate(II)
;
_journal_coeditor_code           AT2533
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m377
_journal_page_last               m377
_journal_paper_doi               10.1107/S1600536808001360
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C5 H5 Cl N)2 [Ni Cl4]'
_chemical_formula_moiety         '2C5 H5 Cl N + , Cl4 Ni 2-'
_chemical_formula_sum            'C10 H10 Cl6 N2 Ni'
_chemical_formula_weight         429.61
_chemical_name_systematic
;
Bis(4-chloropyridinium) tetrachloridonickelate(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.526(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.513(2)
_cell_length_b                   7.2862(11)
_cell_length_c                   13.948(2)
_cell_measurement_reflns_used    5779
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.51
_cell_volume                     1649.9(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5779
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.133
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.976
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         2049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0592P)^2^+3.4552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                1820
_reflns_number_total             2049
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2533.cif
_cod_data_source_block           I
_cod_original_cell_volume        1650.0(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217398
_cod_database_fobs_code          2217398