Structures of nickel(II) bis- and trisphosphine diisothiocyanate complexes
Juma, B.; Fronczek, F. R.; Stanley, G. G.; Acta Crystallographica Section C 49 (1993) 1325–1328; doi:10.1107/S0108270193000770

data_2001523
_publ_section_title
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 Structures of nickel(II) bis- and trisphosphine diisothiocyanate
 complexes
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1325
_journal_page_last               1328
_journal_paper_doi               10.1107/S0108270193000770
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C32 H33 N2 Ni P3 S2'
_chemical_formula_weight         661.4
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 97.98(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.602(2)
_cell_length_b                   20.599(2)
_cell_length_c                   20.712(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      14
_cell_volume                     3212.0(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6559
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        -16.4
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.7
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       'flat needle'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.94
_refine_ls_extinction_coef       'g = 4.2(4)x10^-7^'
_refine_ls_extinction_method     '(1+gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   3.23
_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3417
_refine_ls_R_factor_obs          0.081
_refine_ls_shift/esd_max         0.01
_refine_ls_weighting_details     'w = 4F~o~^2^[\s^2^(I)+(0.02F~o~^2^)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.089
_reflns_number_observed          3417
_reflns_number_total             5947
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1033.cif
_cod_data_source_block           ab1033_structure_2_of_2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
4F~o~^2^[\s^2^(I)+(0.02F~o~^2^)^2^]^-1^' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 4F~o~^2^[\s^2^(I)+(0.02F~o~^2^)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3212(2)
_cod_original_formula_sum        'C32 H33 N2 Ni1 P3 S2'
_cod_database_code               2001523