<i>trans</i>-Bis[<i>O</i>-2,4-di-<i>tert</i>-butylphenyl (4-methoxyphenyl)dithiophosphonato-κ^2^<i>S</i>,<i>S</i>']nickel(II)
Özcan, Yusuf; Ide, Semra; Karakus̨, Mehmet; Yılmaz, Hamza; Acta Crystallographica Section C 58 (2002) m388–m389; doi:10.1107/S0108270102008764

data_2012816
_publ_section_title
;
 <i>trans</i>-Bis[<i>O</i>-2,4-di-<i>tert</i>-butylphenyl
 (4-methoxyphenyl)dithiophosphonato-\k^2^<i>S</i>,<i>S</i>']nickel(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m388
_journal_page_last               m389
_journal_paper_doi               10.1107/S0108270102008764
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ni (C21 H28 O2 P S2)2]'
_chemical_formula_moiety         'C42 H56 Ni O4 P2 S4'
_chemical_formula_sum            'C42 H56 Ni O4 P2 S4'
_chemical_formula_weight         873.76
_chemical_melting_point          515
_chemical_name_systematic        ?
_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
_atom_type_scat_source           IntTabIV
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 94.68(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1782(18)
_cell_length_b                   32.060(12)
_cell_length_c                   8.709(3)
_cell_measurement_reflns_used    4916
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.02
_cell_measurement_theta_min      9.94
_cell_volume                     2275.8(13)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4916
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_standards_decay_%        0.86
_diffrn_standards_interval_time  120
_diffrn_standards_number         4916
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4611
_refine_ls_number_restraints     3
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0613P)^2^+0.9574P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                2618
_reflns_number_total             4611
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1114.cif
_cod_data_source_block           III
_cod_original_cell_volume        2275.8(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012816