Bis[bis(ethylenediamine-<i>N</i>,<i>N</i>')(μ~<i>N~,{ıt S</i>}-thiocyanato)nickel(II)] Bis(hexafluorophosphate)
James, Michael; Kawaguchi, Hiroyuki; Tatsumi, Kazuyuki; Hambley, Trevor W.; Acta Crystallographica Section C 54 (1998) 1809–1811; doi:10.1107/S0108270198008841

data_2007880
_publ_section_title
;
 Bis[bis(ethylenediamine-<i>N</i>,<i>N</i>')(\m~<i>N~,{\?it
 S</i>}-thiocyanato)nickel(II)] Bis(hexafluorophosphate)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1809
_journal_page_last               1811
_journal_paper_doi               10.1107/S0108270198008841
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ni2 (N C S)2 (C2 H8 N2)4] (P F6)2'
_chemical_formula_moiety         'C10 H32 N10 Ni2 S2 2+, 2(P F6 1-)'
_chemical_formula_sum            'C10 H32 F12 N10 Ni2 P2 S2'
_chemical_formula_weight         763.87
_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'
_cell_angle_alpha                90
_cell_angle_beta                 124.72(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.865(3)
_cell_length_b                   16.781(3)
_cell_length_c                   12.691(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     2777.1(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1994)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et. al. 1993)'
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 four-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3981
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.73
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type
;
analytical (de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.49
_refine_ls_goodness_of_fit_ref   1.49
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.0003|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.047
_refine_ls_wR_factor_ref         0.047
_reflns_number_gt                2615
_reflns_number_total             3483
_reflns_threshold_expression     I>2.50\s(I)
_cod_data_source_file            bk1401.cif
_cod_data_source_block           nienncspf
_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 
;
_cod_original_cell_volume        2777.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C10 H32 F12 N10 Ni2 P2 S2 '
_cod_database_code               2007880