A Star-Shaped Heptanuclear Tetramine Cadmium(II) Complex
Klüfers, Peter; Mayer, Peter; Acta Crystallographica Section C 54 (1998) 722–725; doi:10.1107/S0108270197019355

data_2007348
_publ_section_title
;
 A Star-Shaped Heptanuclear Tetramine Cadmium(II) Complex
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              722
_journal_page_last               725
_journal_paper_doi               10.1107/S0108270197019355
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cd7 (C6 H18 N4)12] (Cl O4)14'
_chemical_formula_moiety         'Cd 7, 12(C6 H18 N4), 14(Cl O4)'
_chemical_formula_sum            'C72 H216 Cd7 Cl14 N48 O56'
_chemical_formula_weight         3933.99
_chemical_name_systematic
;
Dodekakis{tris(2-aminoethyl)amin}heptacadmium(II)-perchlorate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   24.580(2)
_cell_length_b                   24.580(2)
_cell_length_c                   21.5609(11)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    210(3)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.1
_cell_volume                     11281.4(14)
_computing_cell_refinement       'Stoe (1997) IPDS system'
_computing_data_collection       'Stoe (1997) IPDS system'
_computing_data_reduction        'Stoe (1997) IPDS system'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and SCHAKAL (Keller, 1995)'
_computing_publication_material  'PLATON (1995 version; Spek, 1990)'
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      210(3)
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49405
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   'numerical (Stoe, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.7372(2)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregularly shaped'
_exptl_crystal_F_000             6018
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         '2.125 e \%A^-3^ (0.746\%A from Cd2)'
_refine_diff_density_min         -1.016
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5649
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_obs          .037
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0525P)^2^+54.9603P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.098
_refine_ls_wR_factor_obs         .095
_reflns_number_observed          4696
_reflns_number_total             5649
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ln1016.cif
_cod_data_source_block           cd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0525P)^2^+54.9603P] 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^)+(0.0525P)^2^+54.9603P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        11281.4(12)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2007348