Bis[<i>O</i>,<i>O</i>'-bis(2-phenylethyl)dithiophosphato]dipyridinenickel(II)
Zou, Li-Ke; Xie, Bin; Zhao, Bin; Jiang, Wei-Dong; Wu, Yu; Acta Crystallographica Section E 62 (2006) m2830–m2831; doi:10.1107/S1600536806039936

data_2211004
_publ_section_title
Bis[<i>O</i>,<i>O</i>'-bis(2-phenylethyl)dithiophosphato]dipyridinenickel(II)
_journal_coeditor_code           GG2003
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2830
_journal_page_last               m2831
_journal_paper_doi               10.1107/S1600536806039936
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C16 H18 O4 P2 S4)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C42 H46 N2 Ni O4 P2 S4'
_chemical_formula_sum            'C42 H46 N2 Ni O4 P2 S4'
_chemical_formula_weight         891.70
_chemical_name_systematic
;
Bis[O,O'-bis(2-phenylethyl) dithiophosphato]dipyridinenickel(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                90.00
_cell_angle_beta                 92.07(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.240(3)
_cell_length_b                   16.124(8)
_cell_length_c                   14.148(7)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      5.34
_cell_measurement_theta_min      4.38
_cell_volume                     2106.5(16)
_computing_cell_refinement       DIFRAC
_computing_data_collection       'DIFRAC (Gabe <i>et al.</i>,  1993)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      289(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4138
_diffrn_reflns_theta_full        25.54
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.67
_refine_diff_density_min         -1.07
_refine_ls_extinction_coef       0.044(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3911
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0787P)^2^+0.0752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                2616
_reflns_number_total             3911
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2003.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2106.4(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211004
_cod_database_fobs_code          2211004