Bis(1,3-propanediamine-<i>N</i>,<i>N</i>')bis(thiocyanato-<i>N</i>)nickel(II)
Moore, Stephanie L.; Philip J. Squattrito; Acta Crystallographica Section C 55 (1999) 332–334; doi:10.1107/S0108270198013419

data_2008252
_publ_section_title
Bis(1,3-propanediamine-<i>N</i>,<i>N</i>')bis(thiocyanato-<i>N</i>)nickel(II)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              332
_journal_page_last               334
_journal_paper_doi               10.1107/S0108270198013419
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni (N C S)2 (C3 H10 N2)2]'
_chemical_formula_moiety         'C8 H20 N6 Ni S2'
_chemical_formula_structural
;
[Ni (NCS)2 (C3 N2 H10)2]
;
_chemical_formula_sum            'C8 H20 N6 Ni S2'
_chemical_formula_weight         323.11
_chemical_melting_point          483
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.579(2)
_cell_length_b                   17.550(2)
_cell_length_c                   11.111(5)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    296
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      16.4
_cell_volume                     1477.9(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1991)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1983)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1526
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.58
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue-violet
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.29
_refine_ls_abs_structure_details
'Flack (1983); refined using a complete set of Friedel pairs'
_refine_ls_abs_structure_Flack   -0.019(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.12
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1370
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.050
_reflns_number_gt                1370
_reflns_number_total             1526
_reflns_threshold_expression     I>0
_cod_data_source_file            fr1148.cif
_cod_data_source_block           FR1148
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
19 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1477.0(10)
_cod_original_formula_sum        'C8 H20 N6 Ni S2 '
_cod_database_code               2008252