Crystal structure of bis(4-nitro-2-((3-dimethylamino-propylimino)methyl)- phenolato)-diisothiocyanato-nickel(II), Ni(C~12~H~17~N~3~O~3~)~2~ (NCS)~2~
Li, Wen-Hui; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 255–256; doi:

data_8102141
_publ_section_title
;
Crystal structure of bis(4-nitro-2-((3-dimethylamino-propylimino)methyl)-
phenolato)-diisothiocyanato-nickel(II), Ni(C~12~H~17~N~3~O~3~)~2~
(NCS)~2~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              255
_journal_page_last               256
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'C26 H34 N8 Ni O6 S2'
_chemical_formula_structural     Ni(C12H17N3O3)2(NCS)2
_chemical_formula_sum            'C26 H34 N8 Ni O6 S2'
_chemical_formula_weight         677.44
_chemical_name_systematic
; 
bis(4-nitro-2-((3-dimethylaminopropylimino)methyl)phenolato)-
diisothiocyanato-nickel(II) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.668(5)
_cell_angle_beta                 105.805(5)
_cell_angle_gamma                98.427(5)
_cell_formula_units_Z            1
_cell_length_a                   7.247(2)
_cell_length_b                   10.045(3)
_cell_length_c                   11.324(4)
_cell_measurement_reflns_used    473
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.5
_cell_volume                     774.0(4)
_computing_structure_refinement  'SHELXL-97 [8]'
_computing_structure_solution    'SHELXS-97 [7]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       omega
_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  0.1153
_diffrn_reflns_av_sigmaI/netI    0.2363
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5047
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.8672
_exptl_absorpt_correction_T_min  0.8348
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.781
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2742
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.781
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                1249
_reflns_number_total             2742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2031.cff
_cod_data_source_block           a
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               8102141