The bis(maleonitriledithiolato)zincate(II) complex of the monoprotonated 4,4'-bipyridine cation
Heng Xu; Jingli Xie; Xiaoming Ren; Youcun Chen; Acta Crystallographica Section E 58 (2002) m750–m752; doi:10.1107/S1600536802021293

data_2201510
_publ_section_title
;
 The bis(maleonitriledithiolato)zincate(II) complex of the
 monoprotonated 4,4'-bipyridine cation
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m750
_journal_page_last               m752
_journal_paper_doi               10.1107/S1600536802021293
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(C10 H9 N2)2 [Zn (C4 N2 S2)2], C2 H3 N'
_chemical_formula_moiety         '2C10 H9 N2, C8 N4 S4 Zn, C2 H3 N'
_chemical_formula_sum            'C30 H21 N9 S4 Zn'
_chemical_formula_weight         701.17
_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                88.220(10)
_cell_angle_beta                 76.840(10)
_cell_angle_gamma                88.000(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5910(10)
_cell_length_b                   10.0860(10)
_cell_length_c                   16.659(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     1567.8(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SMART
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.062
_diffrn_reflns_av_sigmaI/netI    0.066
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7842
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North et al., 1984)'
_exptl_crystal_colour            light-red
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.025P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.084
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                3920
_reflns_number_total             5422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6017.cif
_cod_data_source_block           I
_cod_database_code               2201510
_cod_database_fobs_code          2201510