A three-dimensional network of cadmium
Mostafa, Golam; Mondal, Arunendu; Laskar, Inamur R.; Welch, A. J.; Chaudhuri, N. Ray; Acta Crystallographica Section C 56 (2000) 146–148; doi:10.1107/S010827019901269X

data_2010607
_publ_section_title
;
 A three-dimensional network of cadmium
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              146
_journal_page_last               148
_journal_paper_doi               10.1107/S010827019901269X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cd3 (N1 C1 S1)6 (C5 H15 N3)2], H2 O1'
_chemical_formula_moiety         'C16 H32 Cd3 N12 O S6'
_chemical_formula_sum            'C16 H32 Cd3 N12 O S6'
_chemical_formula_weight         938.10
_chemical_name_systematic
;
poly[Bis((2-aminomethyl)methylamine)(\m-hexathiocyanato) triccadmium(II)
1.0 water solvate
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0766(9)
_cell_length_b                   15.0766(9)
_cell_length_c                   15.0766(9)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      5.06
_cell_volume                     3427.0(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1995)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1995)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .891
_diffrn_measured_fraction_theta_max .891
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .038
_diffrn_reflns_av_sigmaI/netI    .0808
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4244
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        3.43
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.241
_exptl_absorpt_correction_T_max  .498
_exptl_absorpt_correction_T_min  .450
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          .64
_exptl_crystal_size_mid          .48
_exptl_crystal_size_min          .46
_refine_diff_density_max         .733
_refine_diff_density_min         -.659
_refine_ls_extinction_coef       .0046(5)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1067
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          .054
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          -.036
_refine_ls_shift/su_mean         .007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0279P)^2^+3.3796P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .129
_reflns_number_gt                902
_reflns_number_total             1010
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1256.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 'Cubic' changed to 'cubic' 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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0279P)^2^+3.3796P] 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^)+(0.0279P)^2^+3.3796P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2010607
_cod_database_fobs_code          2010607