[1,4-Bis(diphenylphosphino)butane-κ^2^<i>P</i>,<i>P</i>'](dithiocarbonato-κ^2^<i>S</i>,<i>S</i>')nickel(II)
Câmpian, Marius V.; Haiduc, Ionel; Semeniuc, Radu F.; Acta Crystallographica Section E 63 (2007) m2168–m2168; doi:10.1107/S1600536807028760

data_2214867
_publ_section_title
'[1,4-Bis(diphenylphosphino)butane-\k^2^<i>P</i>,<i>P</i>'](dithiocarbonato-\k^2^<i>S</i>,<i>S</i>')nickel(II)'
_journal_coeditor_code           TK2161
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2168
_journal_page_last               m2168
_journal_paper_doi               10.1107/S1600536807028760
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C O S2) (C28 H28 P2)]'
_chemical_formula_moiety         'C29 H28 Ni O P2 S2'
_chemical_formula_sum            'C29 H28 Ni O P2 S2'
_chemical_formula_weight         577.28
_chemical_name_systematic
'[1,4-Bis(diphenylphosphino)butane-\k^2^P,P'](dithiocarbonato-k^2^S,S')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
_cell_angle_alpha                71.9060(10)
_cell_angle_beta                 82.7100(10)
_cell_angle_gamma                64.2720(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1860(5)
_cell_length_b                   10.6926(6)
_cell_length_c                   14.5447(8)
_cell_measurement_reflns_used    6076
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     1356.46(13)
_computing_cell_refinement       'SAINT-Plus NT (Bruker, 2001)'
_computing_data_collection       'SMART NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus NT'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.029
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16944
_diffrn_reflns_theta_full        28.5
_diffrn_reflns_theta_max         28.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.038
_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^)+(0.0507P)^2^+0.2402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.092
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                5803
_reflns_number_total             6807
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2161.cif
_cod_data_source_block           I
_cod_database_code               2214867
_cod_database_fobs_code          2214867