[1,4-Bis(diphenylphosphino)butane-<i>P</i>,<i>P</i>'](<i>N</i>,<i>N</i>'-diethyldithiocarbamato-<i>S</i>,<i>S</i>')nickel(II) Perchlorate
Ramalingam,Kuppukkannu; Shawkataly, Omar bin; Fun, Hoong-Kun; Ibrahim,Abdul Razak; Acta Crystallographica Section C 54 (1998) 1223–1225; doi:10.1107/S0108270198001917

data_2007575
_publ_section_title
;[1,4-Bis(diphenylphosphino)butane-<i>P</i>,<i>P</i>'](<i>N</i>,<i>N</i>'-diethyldithiocarbamato-<i>S</i>,<i>S</i>')nickel(II)
 Perchlorate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1223
_journal_page_last               1225
_journal_paper_doi               10.1107/S0108270198001917
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ni(C5 H10 N S2) (C28 H28 P2)](Cl O4)'
_chemical_formula_sum            'C33 H38 Cl N Ni O4 P2 S2'
_chemical_formula_weight         732.86
_chemical_name_systematic
;
(1,4-bis(diphenylphosphino-k,P,P')butane)(N,N'-diethyldithiocarbamato)-
nickel(II) perchlorate.
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9510(10)
_cell_length_b                   9.1040(10)
_cell_length_c                   20.842(2)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.75
_cell_volume                     3541.1(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material
'SHELXL93. Geometric calculations: PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC(Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9858
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   'Empirical \y scans (Siemens, 1994)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Irregular plate'
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.86
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.945
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8049
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.944
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_obs          .0441
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0808P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1314
_refine_ls_wR_factor_obs         .1193
_reflns_number_observed          5275
_reflns_number_total             8049
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1521.cif
_cod_data_source_block           omar37a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0808P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0808P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3541.1(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007575