Bis(<i>O</i>-benzyl dithiocarbonato-κ^2^<i>S</i>,<i>S</i>')bis(3-methylpyridine-κ<i>N</i>)nickel(II)
Campian, Marius; Haiduc, Ionel; Tiekink, Edward R. T.; Acta Crystallographica Section E 62 (2006) m3516–m3517; doi:10.1107/S1600536806049385

data_2211308
_publ_section_title
;Bis(<i>O</i>-benzyl
 dithiocarbonato-\k^2^<i>S</i>,<i>S</i>')bis(3-methylpyridine-\k<i>N</i>)nickel(II)
;
_journal_coeditor_code           BV2041
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3516
_journal_page_last               m3517
_journal_paper_doi               10.1107/S1600536806049385
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C8 H7 O S2)2 (C6 H7 N)2]'
_chemical_formula_moiety         'C28 H28 N2 Ni O2 S4'
_chemical_formula_sum            'C28 H28 N2 Ni O2 S4'
_chemical_formula_weight         611.47
_chemical_name_systematic
;
Bis(O-benzyl dithiocarbonato-\k^2^S,S')bis(3-methylpyridine-\kN)nickel(II)
;
_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                72.178(2)
_cell_angle_beta                 86.966(2)
_cell_angle_gamma                79.262(2)
_cell_formula_units_Z            1
_cell_length_a                   6.6339(7)
_cell_length_b                   9.7275(10)
_cell_length_c                   11.7926(11)
_cell_measurement_reflns_used    4445
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.2
_cell_volume                     711.78(12)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'PATTY in DIRDIF92 (Beurskens <i>et al.</i>,  1992)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker AXS SMART CCD'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7678
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.12
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.042
_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^)+(0.0263P)^2^+0.313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.088
_refine_ls_wR_factor_ref         0.091
_reflns_number_gt                2573
_reflns_number_total             2898
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2041.cif
_cod_data_source_block           I
_cod_database_code               2211308
_cod_database_fobs_code          2211308