Bis(<i>O</i>,<i>O</i>'-diisopropyl dithiophosphato-κ^2^<i>S</i>,<i>S</i>')(1,10-phenanthroline)nickel(II)
Berdugo, Erick; Tiekink, Edward R. T.; Acta Crystallographica Section E 63 (2007) m2688–m2688; doi:10.1107/S1600536807048659

data_2215980
_publ_section_title
;
 Bis(<i>O</i>,<i>O</i>'-diisopropyl
 dithiophosphato-\k^2^<i>S</i>,<i>S</i>')(1,10-phenanthroline)nickel(II)
;
_journal_coeditor_code           HG2309
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2688
_journal_page_last               m2688
_journal_paper_doi               10.1107/S1600536807048659
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C6 H14 O2 P S2)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C24 H36 N2 Ni O4 P2 S4'
_chemical_formula_sum            'C24 H36 N2 Ni O4 P2 S4'
_chemical_formula_weight         665.44
_chemical_name_systematic
;Bis(O,O'-diisopropyl
 dithiophosphato-\k^2^S,S')(1,10-phenanthroline)nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 96.829(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4115(17)
_cell_length_b                   11.3618(11)
_cell_length_c                   18.582(2)
_cell_measurement_reflns_used    11263
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.3
_cell_volume                     3021.0(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'PATTY in DIRDIF (Beurskens <i>et al.</i>,  1992)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC12\k/SATURN724'
_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  0.047
_diffrn_reflns_av_sigmaI/netI    0.036
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30553
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.17
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.057
_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^)+(0.0251P)^2^+8.8715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.116
_refine_ls_wR_factor_ref         0.118
_reflns_number_gt                5770
_reflns_number_total             6248
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2309.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215980
_cod_database_fobs_code          2215980