2,2'-(Butane-1,4-diyl)diisoquinolinium tetrachloridozincate(II)
Fan, Zhi-Fang; Xiao, Xin; Zhang, Yun-Qian; Xue, Sai-Feng; Tao, Zhu; Acta Crystallographica Section E 64 (2008) m1620–; doi:10.1107/S1600536808038932

data_2220391
_publ_section_title
;
 2,2'-(Butane-1,4-diyl)diisoquinolinium tetrachloridozincate(II)
;
_journal_coeditor_code           XU2462
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1620
_journal_paper_doi               10.1107/S1600536808038932
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C22 H22 N2) [Zn Cl4]'
_chemical_formula_moiety         'C22 H22 N2 2+, Cl4 Zn 2-'
_chemical_formula_sum            'C22 H22 Cl4 N2 Zn'
_chemical_formula_weight         521.61
_chemical_name_systematic
;
2,2'-(Butane-1,4-diyl)diisoquinolinium tetrachloridozincate(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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.179(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.729(3)
_cell_length_b                   11.040(3)
_cell_length_c                   18.955(4)
_cell_measurement_reflns_used    2184
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.18
_cell_volume                     2216.4(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12088
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.18
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.280
_refine_diff_density_min         -1.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0583
_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^)+(0.1169P)^2^+12.0521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2056
_reflns_number_gt                1855
_reflns_number_total             2172
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2462.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2220391
_cod_database_fobs_code          2220391