Bis(<i>N</i>,<i>N</i>-dimethyl-1,3-propanediamine)bis(thiocyanato-<i>N</i>)nickel(II), Ni<i>L</i>~2~(NCS)~2~, and its Solid-State Isomer [<i>L</i> = NH~2~(CH~2~)~3~N(CH~3~)~2~]
Soma Ghosh; Monika Mukherjee; Alok K. Mukherjee; Nirmalendu Ray Chaudhuri; Acta Crystallographica Section C 53 (1997) 1561–1564; doi:10.1107/S010827019700588X

data_2006700
_publ_section_title
;Bis(<i>N</i>,<i>N</i>-dimethyl-1,3-propanediamine)bis(thiocyanato-<i>N</i>)nickel(II),
 Ni<i>L</i>~2~(NCS)~2~, and its Solid-State Isomer [<i>L</i> =
 NH~2~(CH~2~)~3~N(CH~3~)~2~]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1561
_journal_page_last               1564
_journal_paper_doi               10.1107/S010827019700588X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C12 H28 N6 Ni S2'
_chemical_formula_iupac          '[Ni (C5 H14 N2)2 (N C S)2]'
_chemical_formula_moiety         'C12 H28 N6 Ni S2'
_chemical_formula_structural     'C12 H28 N6 Ni S2'
_chemical_formula_sum            'C12 H28 N6 Ni S2'
_chemical_formula_weight         379.23
_chemical_name_systematic
;
 N,N-dimethyl-1,3-propanediamine nickel(II) thiocyanate
;
_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                107.50(3)
_cell_angle_beta                 112.93(4)
_cell_angle_gamma                98.51(3)
_cell_formula_units_Z            1
_cell_length_a                   8.196(5)
_cell_length_b                   9.315(3)
_cell_length_c                   7.306(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     467.1(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1731
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.26
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      1.349
_exptl_crystal_density_method    'flotation in benzene--carbontetrachloride'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             202
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.988
_refine_ls_goodness_of_fit_obs   1.003
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_restrained_S_obs      1.003
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_obs          .024
_refine_ls_shift/esd_max         0.019
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.1629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.062
_refine_ls_wR_factor_obs         .061
_reflns_number_observed          1551
_reflns_number_total             1639
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            li1152.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.1629P] 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^)+(0.0389P)^2^+0.1629P] 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        467.1(3)
_cod_database_code               2006700