<i>trans</i>-Dichloro([16]aneS~4~)rhodium(III) Pentaiodide Diiodine
Blake, Alexander J.; Li, Wan-Sheung; Lippolis, Vito; Schröder, Martin; Acta Crystallographica Section C 54 (1998) 1410–1413; doi:10.1107/S0108270198005964

data_2007738
_publ_section_title
;
 <i>trans</i>-Dichloro([16]aneS~4~)rhodium(III) Pentaiodide Diiodine
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1410
_journal_page_last               1413
_journal_paper_doi               10.1107/S0108270198005964
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Rh Cl2 (C12 H24 S4)] (I5), I2'
_chemical_formula_moiety         'C12 H24 Cl2 Rh S4 +, I5 -, I2'
_chemical_formula_sum            'C12 H24 Cl2 I7 Rh S4'
_chemical_formula_weight         1358.7
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.632(3)
_cell_length_b                   11.835(2)
_cell_length_c                   22.412(4)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      14.0
_cell_volume                     3035.8(11)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1996a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  SHELXL96
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210.0(2)
_diffrn_measurement_device       '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     0.71073
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5328
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.134
_exptl_absorpt_correction_T_max  0.258
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_type   'numerical (X-RED; Stoe & Cie, 1996b)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.76
_refine_diff_density_min         -1.13
_refine_ls_extinction_coef       0.00024(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_all   1.235
_refine_ls_goodness_of_fit_obs   1.225
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         5328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.235
_refine_ls_restrained_S_obs      1.225
_refine_ls_R_factor_all          0.090
_refine_ls_R_factor_obs          0.062
_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^)+(0.03P)^2^+66.9P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.134
_refine_ls_wR_factor_obs         0.116
_reflns_number_observed          4073
_reflns_number_total             5328
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ln1058.cif
_cod_data_source_block           ln1058
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

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^)+(0.03P)^2^+66.9P] 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^)+(0.03P)^2^+66.9P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007738