<i>trans</i>-Bis(diethanolamine)bis(isothiocyanato)nickel(II)
Yilmaz, Veysel T.; Karadağ, Ahmet; Thöne, Carsten; Herbst-Irmer, Regine; Acta Crystallographica Section C 56 (2000) 948–949; doi:10.1107/S0108270100007289

data_2011197
_publ_section_title
;
 <i>trans</i>-Bis(diethanolamine)bis(isothiocyanato)nickel(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              948
_journal_page_last               949
_journal_paper_doi               10.1107/S0108270100007289
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ni(SCN)2 (C4 H11 NO2 )2 ]'
_chemical_formula_moiety         'C10 H22 N4 Ni O4 S2'
_chemical_formula_sum            'C10 H22 N4 Ni O4 S2'
_chemical_formula_weight         385.15
_chemical_melting_point          476
_chemical_name_common
Bis(diethanolamine)bis(isothiocyanato)nickel(II)
_chemical_name_systematic
;
   Bis(2,2\'-iminodiethanol)bis(isothiocyanato)nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.119(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8157(8)
_cell_length_b                   8.3508(10)
_cell_length_c                   14.725(2)
_cell_measurement_reflns_used    62
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4
_cell_volume                     825.06(18)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1994b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .831
_diffrn_measured_fraction_theta_max .831
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       Omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0640
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1568
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.447
_exptl_absorpt_correction_T_max  .7980
_exptl_absorpt_correction_T_min  .7730
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XEMP; Siemens 1994a)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square  prism'
_exptl_crystal_F_000             404
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .14
_refine_diff_density_max         .352
_refine_diff_density_min         -.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .929
_refine_ls_R_factor_all          .0628
_refine_ls_R_factor_gt           .0335
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0316P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0711
_reflns_number_gt                1072
_reflns_number_total             1568
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1413.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        825.08(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011197
_cod_database_fobs_code          2011197