Bis(<i>O</i>,<i>O</i>'-di-<i>p</i>-tolyldithiophosphato-<i>S</i>,<i>S</i>')(1,10-phenanthroline-<i>N</i>,<i>N</i>')nickel(II)
Hao, Qingli; Fun, Hoong-Kun; Chantrapromma, Suchada; Razak, Ibrahim Abdul; Jian, Fangfang; Yang, Xujie; Lu, Lude; Wang, Xin; Acta Crystallographica Section C 57 (2001) 717–718; doi:10.1107/S0108270101005522

data_2012048
_publ_section_title
Bis(<i>O</i>,<i>O</i>'-di-<i>p</i>-tolyldithiophosphato-<i>S</i>,<i>S</i>')(1,10-phenanthroline-<i>N</i>,<i>N</i>')nickel(II)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              717
_journal_page_last               718
_journal_paper_doi               10.1107/S0108270101005522
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni(C14 H14 O2 PS2 )2 (C12 H8 N2 )]'
_chemical_formula_moiety         'C40 H36 N2 Ni O4 P2 S4'
_chemical_formula_sum            'C40 H36 N2 Ni O4 P2 S4'
_chemical_formula_weight         857.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.6930(10)
_cell_angle_beta                 96.3490(10)
_cell_angle_gamma                109.8960(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1819(2)
_cell_length_b                   12.0934(2)
_cell_length_c                   17.2860(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      1.27
_cell_volume                     2033.41(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT and SADABS (Sheldrick, 1996)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .980
_diffrn_measured_fraction_theta_max .980
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0552
_diffrn_reflns_av_sigmaI/netI    .0953
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11570
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .804
_exptl_absorpt_correction_T_max  .8822
_exptl_absorpt_correction_T_min  .7393
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic slab'
_exptl_crystal_F_000             888
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .16
_refine_diff_density_max         .399
_refine_diff_density_min         -.771
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .927
_refine_ls_R_factor_all          .0663
_refine_ls_R_factor_gt           .0482
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1198
_reflns_number_gt                5007
_reflns_number_total             7040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk1464.cif
_cod_data_source_block           I
_cod_original_cell_volume        2033.41(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012048
_cod_database_fobs_code          2012048