A dimeric form of the nickel(II) thiocyanate complex of bis(3-aminopropyl)methylamine
Mukherjee, Alok K.; Nayak, Nirmalya P.; Mondal, Arunendu; Chaudhuri, Nirmalendu Ray; Acta Crystallographica Section C 55 (1999) 365–368; doi:10.1107/S010827019801419X

data_2008200
_publ_section_title
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 A dimeric form of the nickel(II) thiocyanate complex of
 bis(3-aminopropyl)methylamine
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              365
_journal_page_last               368
_journal_paper_doi               10.1107/S010827019801419X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     'C18 H38 N10 Ni2 S4'
_chemical_formula_iupac          '[Ni2 (N C S)4 (C7 H19 N3)2]'
_chemical_formula_moiety         'C18 H38 N10 Ni2 S4'
_chemical_formula_structural     'C18 H38 N10 Ni2 S4'
_chemical_formula_sum            'C18 H38 N10 Ni2 S4'
_chemical_formula_weight         640.24
_chemical_name_common
;
Nickel(II) Thiocyanate complex of Bis( 3 - Aminopropyl) methylamine
;
_chemical_name_systematic
;
Nickel(II) Thiocyanate complex of Bis( 3 - Aminopropyl) methylamine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                63.300(10)
_cell_angle_beta                 88.10(5)
_cell_angle_gamma                86.56(5)
_cell_formula_units_Z            2
_cell_length_a                   7.720(6)
_cell_length_b                   13.7200(10)
_cell_length_c                   15.161(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      8
_cell_volume                     1432.0(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.015
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6177
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   'empirical (North et al., 1968)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.592
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.216
_refine_ls_goodness_of_fit_obs   1.277
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.216
_refine_ls_restrained_S_obs      1.277
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0378P)^2^+1.1178P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.099
_refine_ls_wR_factor_obs         0.095
_reflns_number_observed          4778
_reflns_number_total             5678
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1416.cif
_cod_data_source_block           methylamine
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0378P)^2^+1.1178P] 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^)+(0.0378P)^2^+1.1178P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2008200