<i>trans</i>-Bis(2-aminopyridine-<i>N</i>)bis(<i>O</i>,<i>O</i>'-diisopropyl dithiophosphato-<i>S</i>,<i>S</i>')nickel(II)
Hao, Qingli; Jian, Fangfang; Wang, Xin; Razak, Ibrahim Abdul; Shanmuga Sundara Raj, S.; Fun, Hoong-Kun; Acta Crystallographica Section C 57 (2001) 160–161; doi:10.1107/S0108270100016073

data_2011768
_publ_section_title
;
 <i>trans</i>-Bis(2-aminopyridine-<i>N</i>)bis(<i>O</i>,<i>O</i>'-diisopropyl
 dithiophosphato-<i>S</i>,<i>S</i>')nickel(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              160
_journal_page_last               161
_journal_paper_doi               10.1107/S0108270100016073
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni(C6 H14 O2 PS2 )2 (C5 H6 N2 )2 ]'
_chemical_formula_moiety         'C22 H40 N4 Ni O4 P2 S4'
_chemical_formula_sum            'C22 H40 N4 Ni O4 P2 S4'
_chemical_formula_weight         673.47
_chemical_name_systematic
;
Trans-bis(aminopyridine)-bis(O,O'-diisopropyl dithiophosphato-S,S')nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.9380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.62960(10)
_cell_length_b                   16.3605(2)
_cell_length_c                   14.6386(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.49
_cell_volume                     1563.93(4)
_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  PARST (Nardelli, 1995)
;
_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 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  .058
_diffrn_reflns_av_sigmaI/netI    .059
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10833
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        negligible
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  .870
_exptl_absorpt_correction_T_min  .685
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             708
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .14
_refine_diff_density_max         .43
_refine_diff_density_min         -.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .97
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .97
_refine_ls_R_factor_all          .041
_refine_ls_R_factor_gt           .035
_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^)+(0.0410P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .087
_reflns_number_gt                3246
_reflns_number_total             3823
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1110.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      'P 21/n'
_cod_database_code               2011768
_cod_database_fobs_code          2011768