(2,2'-Bipyridyl)bis(<i>O</i>,<i>O</i>'-diisobutyl dithiophosphato-κ^2^<i>S</i>,<i>S</i>')nickel(II)
Berdugo, Erick; Tiekink, Edward R. T.; Acta Crystallographica Section E 62 (2006) m2218–m2220; doi:10.1107/S1600536806031916

data_2210094
_publ_section_title
;
 (2,2'-Bipyridyl)bis(<i>O</i>,<i>O</i>'-diisobutyl
 dithiophosphato-\k^2^<i>S</i>,<i>S</i>')nickel(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2218
_journal_page_last               m2220
_journal_paper_doi               10.1107/S1600536806031916
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C8 H18 O2 P S2)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C26 H44 N2 Ni O4 P2 S4'
_chemical_formula_sum            'C26 H44 N2 Ni O4 P2 S4'
_chemical_formula_weight         697.52
_chemical_name_systematic
;
(2,2'-Bipyridyl)bis(O,O'-diisobutyl 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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 103.954(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.102(2)
_cell_length_b                   18.526(3)
_cell_length_c                   15.307(3)
_cell_measurement_reflns_used    11956
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.6
_cell_volume                     3330.6(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_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      103(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Rigaku AFC-12 \k /Saturn 224 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61525
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.19
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.045
_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^)+(0.038P)^2^+5.4602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.099
_refine_ls_wR_factor_ref         0.101
_reflns_number_gt                6441
_reflns_number_total             6854
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2049.cif
_cod_data_source_block           I
_cod_original_cell_volume        3330.4(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210094
_cod_database_fobs_code          2210094