Trichloro(1,4,7-trithiacyclononane-<i>S</i>,<i>S</i>',<i>S</i>'')iron(III), [FeCl~3~(C~6~H~12~S~3~)]
Ballester, Joanne; Parker, O. Jerry; Breneman, Gary L.; Acta Crystallographica Section C 50 (1994) 712–714; doi:10.1107/S0108270193012247

data_2009698
_publ_contact_author
;
Dr. G. L. Breneman
Department of Chemistry and Biochemistry, MS#74
Eastern Washington University
Cheney, WA 99004
USA
;
_publ_section_title
;
 Trichloro(1,4,7-trithiacyclononane-<i>S</i>,<i>S</i>',<i>S</i>'')iron(III),
 [FeCl~3~(C~6~H~12~S~3~)]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              712
_journal_page_last               714
_journal_paper_doi               10.1107/S0108270193012247
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Fe Cl3 S3 C6 H12'
_chemical_formula_sum            'C6 H12 Cl3 Fe S3'
_chemical_formula_weight         342.55
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41 c d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.352(2)
_cell_length_b                   17.352(2)
_cell_length_c                   16.522(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      20.2
_cell_measurement_theta_min      10.1
_cell_volume                     4974.6(12)
_computing_cell_refinement
'MolEN Crystal Structure Analysis, Enraf Nonius, 1990'
_computing_data_collection       'Enraf Nonius CAD-4 Software'
_computing_data_reduction
'MolEN Crystal Structure Analysis, Enraf Nonius, 1990'
_computing_molecular_graphics
'MolEN Crystal Structure Analysis, Enraf Nonius, 1990'
_computing_publication_material
'MolEN Crystal Structure Analysis, Enraf Nonius, 1990'
_computing_structure_refinement
'MolEN Crystal Structure Analysis, Enraf Nonius, 1990'
_computing_structure_solution
'MolEN Crystal Structure Analysis, Enraf Nonius, 1990'
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2265
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0.57
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.304
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.91
_exptl_crystal_description       'flat hexagonal prism'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.46
_refine_ls_goodness_of_fit_obs   0.91
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     165
_refine_ls_number_reflns         790
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.26
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          790
_reflns_number_total             1214
_reflns_observed_criterion       I>3sigma(I)
_cod_data_source_file            hh1079.cif
_cod_data_source_block           default
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-02

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F)+0.0004F^2^]' 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^(F)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value '\y scan' was replaced with
the value 'psi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        4975.0(10)
_cod_database_code               2009698