(2,2'-Bipyridyl-κ^2^<i>N</i>,<i>N</i>')bis(<i>O</i>,<i>O</i>'-diisopropyl dithiophosphato-κ^2^<i>S</i>,<i>S</i>')nickel(II)
Berdugo, Erick; Tiekink, Edward R. T.; Wardell, James L.; Wardell, Solange M. S. V.; Acta Crystallographica Section E 62 (2006) m2693–m2694; doi:10.1107/S1600536806037913

data_2210730
_publ_section_title
;
 (2,2'-Bipyridyl-\k^2^<i>N</i>,<i>N</i>')bis(<i>O</i>,<i>O</i>'-diisopropyl
 dithiophosphato-\k^2^<i>S</i>,<i>S</i>')nickel(II)
;
_journal_coeditor_code           NG2099
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2693
_journal_page_last               m2694
_journal_paper_doi               10.1107/S1600536806037913
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C6 H14 O2 P S2)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C22 H36 N2 Ni O4 P2 S4'
_chemical_formula_sum            'C22 H36 N2 Ni O4 P2 S4'
_chemical_formula_weight         641.42
_chemical_name_systematic
;
(2,2'-Bipyridyl-\k^2^N,N')bis(O,O'-diisopropyl
dithiophosphato-\k^2^S,S')nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 110.8080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1585(3)
_cell_length_b                   30.6703(12)
_cell_length_c                   11.6407(4)
_cell_measurement_reflns_used    6812
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     3056.53(19)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker--Nonius KappaCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker--Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_av_sigmaI/netI    0.055
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29206
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+3.279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.115
_refine_ls_wR_factor_ref         0.133
_reflns_number_gt                5541
_reflns_number_total             6997
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2099.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210730
_cod_database_fobs_code          2210730