Bis(8-hydroxy-1-methylquinolin-1-ium) bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II) dihydrate
Guan, Zhi-Heng; Jiang, Zhang; Wang, Fang-Ming; Acta Crystallographica Section E 67 (2011) m1661–; doi:10.1107/S1600536811045430

data_2232931
_publ_section_title
;
 Bis(8-hydroxy-1-methylquinolin-1-ium)
 bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II) dihydrate
;
_journal_coeditor_code           RZ2659
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1661
_journal_paper_doi               10.1107/S1600536811045430
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C10 H10 N O)2 [Ni (C4 N2 S2)2], 2H2 O'
_chemical_formula_moiety         '2(C10 H10 N O +), C8 N4 Ni S4 2-, 2(H2 O)'
_chemical_formula_sum            'C28 H24 N6 Ni O4 S4'
_chemical_formula_weight         695.50
_chemical_name_systematic
;
Bis(8-hydroxy-1-methylquinolin-1-ium)
bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II)
dihydrate
;
_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                82.064(4)
_cell_angle_beta                 78.058(4)
_cell_angle_gamma                83.324(4)
_cell_formula_units_Z            1
_cell_length_a                   8.786(2)
_cell_length_b                   9.277(2)
_cell_length_c                   9.667(2)
_cell_measurement_reflns_used    1684
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      2.38
_cell_volume                     760.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3798
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0419P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                2179
_reflns_number_total             2679
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2659.cif
_cod_data_source_block           I
_cod_database_code               2232931
_cod_database_fobs_code          2232931