Crystal structure of bis(μ~2~-thiocyanato)tetrakis(3,5-dimethyl- 1-(thiocarbamoyl)pyrazole)dinickel(II) dichloride ethanol disolvate, [Ni(NCS)~2~(C~6~H~6~N~3~S)~4~][Cl]~2~ · 2C~2~H~5~OH
Jacimovic, Zeljko K.; Radovic, Ana; Leovac, Vukadin M.; Tomic, Zoran D.; Radosavljevic Evans, Ivana; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 430–432; doi:

data_8102224
_publ_section_title
;
Crystal structure of bis(\m~2~-thiocyanato)tetrakis(3,5-dimethyl-
1-(thiocarbamoyl)pyrazole)dinickel(II) dichloride ethanol disolvate, 
[Ni(NCS)~2~(C~6~H~6~N~3~S)~4~][Cl]~2~ &#x00B7; 2C~2~H~5~OH
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              430
_journal_page_last               432
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'C26 H36 N14 Ni2 S6, 2(C2 H6 O), 2(Cl)'
_chemical_formula_structural     '[Ni(NCS)2(C6H6N3S)4][Cl]2 &#x00B7; 2C2H5OH'
_chemical_formula_sum            'C30 H48 Cl2 N14 Ni2 O2 S6'
_chemical_formula_weight         1017.5
_chemical_name_systematic
; 
bis(\m~2~-thiocyanato)tetrakis(3,5-dimethyl-1-(thiocarbamoyl)pyrazole)-
dinickel(II) dichloride ethanol disolvate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.9040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0407(7)
_cell_length_b                   11.8861(6)
_cell_length_c                   15.7389(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2247.3(2)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker AXS SMART CCD'
_diffrn_measurement_method       omega/phi
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27632
_diffrn_reflns_theta_full        28.791
_diffrn_reflns_theta_max         29.991
_diffrn_reflns_theta_min         1.695
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4062
_refine_ls_number_restraints     107
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.008885
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                4062
_reflns_number_total             6381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2162.cff
_cod_data_source_block           cunew_sq
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102224