Hexakis(1<i>H</i>-imidazole-κ<i>N</i>^3^)nickel(II) bis[<i>O</i>,<i>O</i>'-diisopropyl dithiophosphate(1–)]
Hao, Qingli; Jian, Fangfang; Yang, Xujie; Wang, Xin; Razak, Ibrahim Abdul; Shanmuga Sundara Raj, S.; Fun, Hoong-Kun; Acta Crystallographica Section C 56 (2000) 1431–1432; doi:10.1107/S0108270100012841

data_2011664
_publ_section_title
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 Hexakis(1<i>H</i>-imidazole-\k<i>N</i>^3^)nickel(II)
 bis[<i>O</i>,<i>O</i>'-diisopropyl dithiophosphate(1--)]
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1431
_journal_page_last               1432
_journal_paper_doi               10.1107/S0108270100012841
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ni(C3 H4 N2)6] (C6 H14 O2 P S2)2'
_chemical_formula_sum            'C30 H52 N12 Ni O4 P2 S4'
_chemical_formula_weight         893.73
_chemical_name_systematic
;
Structure of hexakis(imidazole)nickel(II) bis(O,O'-disopropyl
dithiophosphate)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.6890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.7585(4)
_cell_length_b                   11.4460(2)
_cell_length_c                   16.58150(10)
_cell_measurement_reflns_used    6747
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      1.78
_cell_volume                     4335.32(11)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_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_measurement_device_type
;
Siemens SMART CCD area-detector
;
_diffrn_measurement_method       \w
_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  .076
_diffrn_reflns_av_sigmaI/netI    .090
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15098
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .762
_exptl_absorpt_correction_T_max  .914
_exptl_absorpt_correction_T_min  .750
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .12
_refine_diff_density_max         1.32
_refine_diff_density_min         -.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          .121
_refine_ls_R_factor_gt           .072
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1162P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .227
_reflns_number_gt                3099
_reflns_number_total             5353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk1416.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_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011664
_cod_database_fobs_code          2011664