Bis(1,4,7-trithiacyclononane-<i>S</i>,<i>S</i>',<i>S</i>'')nickel(II) dibromide tetrahydrate
Blake, Alexander J.; Brooks, Neil R.; Champness, Neil R.; Hubberstey, Peter; Keppie, Ian J.; Schröder, Martin; Marr, Andrew C.; Acta Crystallographica Section E 57 (2001) m376–m377; doi:10.1107/S1600536801011187

data_2200493
_publ_section_title
;
 Bis(1,4,7-trithiacyclononane-<i>S</i>,<i>S</i>',<i>S</i>'')nickel(II)
 dibromide tetrahydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m376
_journal_page_last               m377
_journal_paper_doi               10.1107/S1600536801011187
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni (C6 H12 S3)2] Br2, 4H2 O'
_chemical_formula_moiety         'C12 H24 S6 Ni 2+, 2Br 1-, 4H2 O'
_chemical_formula_sum            'C12 H32 Br2 Ni O4 S6'
_chemical_formula_weight         651.27
_chemical_name_common
'Bis([9]aneS~3~)nickel(II) dibromide tetrahydrate'
_chemical_name_systematic
;
Bis(1,4,7-trithiacyclononane-S,S',S")nickel(II) dibromide tetrahydrate
;
_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-97
_cell_angle_alpha                93.34(4)
_cell_angle_beta                 102.63(4)
_cell_angle_gamma                107.79(4)
_cell_formula_units_Z            1
_cell_length_a                   7.654(3)
_cell_length_b                   8.972(4)
_cell_length_c                   9.132(5)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     577.4(5)
_computing_cell_refinement       STADI-4
_computing_data_collection       'STADI-4 (Stoe & Cie, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1997)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .970
_diffrn_measured_fraction_theta_max .970
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       \w/\q
_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  .054
_diffrn_reflns_av_sigmaI/netI    .025
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2771
_diffrn_reflns_theta_full        26.16
_diffrn_reflns_theta_max         26.16
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        'random variation: +-2.6'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.858
_exptl_absorpt_correction_T_max  .725
_exptl_absorpt_correction_T_min  .551
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             330
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .08
_refine_diff_density_max         .68
_refine_diff_density_min         -.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2252
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          .0446
_refine_ls_R_factor_gt           .0376
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0294P)^2^+3.122P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0915
_reflns_number_gt                1985
_reflns_number_total             2252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            na6089.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2200493
_cod_database_fobs_code          2200493