Bis(di-<i>tert</i>-butylthiophosphinic isopropylamidato-<i>N</i>,<i>S</i>)nickel(II)
Kuchen, Wilhelm; Wunderlich, Hartmut; Acta Crystallographica Section C 56 (2000) 1296–1297; doi:10.1107/S0108270100011264

data_2011520
_publ_section_title
;
 Bis(di-<i>tert</i>-butylthiophosphinic
 isopropylamidato-<i>N</i>,<i>S</i>)nickel(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1296
_journal_page_last               1297
_journal_paper_doi               10.1107/S0108270100011264
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C22 H50 N2 Ni P2 S2'
_chemical_formula_sum            'C22 H50 N2 Ni P2 S2'
_chemical_formula_weight         527.41
_chemical_melting_point          407
_chemical_name_systematic
;
 Bis(P,P-di-tert-butylthiophosphinic-N-isopropylamidato-N,S)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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.123(2)
_cell_length_b                   11.6840(10)
_cell_length_c                   15.815(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      14.1
_cell_volume                     2979.0(6)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1993)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Siemens/Bruker P3'
_diffrn_measurement_method       \w--2\q
_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  .0000
_diffrn_reflns_av_sigmaI/netI    .034
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6844
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        14
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .910
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic intense blue'
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .45
_refine_diff_density_max         .445
_refine_diff_density_min         -.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         6844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          .058
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = [\s^2^(Fo^2^)+(0.0723P)^2^] where P = Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .116
_reflns_number_gt                4889
_reflns_number_total             6844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1401.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011520
_cod_database_fobs_code          2011520