#------------------------------------------------------------------------------
#$Date: 2017-08-02 18:13:29 +0300 (Wed, 02 Aug 2017) $
#$Revision: 199470 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/96/2009698.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009698
loop_
_publ_author_name
'Ballester, Joanne'
'Parker, O. Jerry'
'Breneman, Gary L.'
_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-S,S',S'')iron(III),
 [FeCl₃(C₆H₁₂S₃)]
;
_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       θ/2θ
_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/[σ²(F)+0.0004F²]'
_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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Fe 0.98043(5) 0.22072(6) 0.257 2.37(2) 0
Cl1 1.01920(10) 0.09770(10) 0.27740(10) 3.82(4) 0
Cl2 0.9797(2) 0.2273(2) 0.12090(10) 5.26(6) 0
Cl3 0.85250(10) 0.21850(10) 0.28740(10) 4.13(5) 0
S1 1.12580(10) 0.25180(10) 0.25500(10) 3.16(4) 0
S2 0.97380(10) 0.36950(10) 0.25820(10) 3.71(4) 0
S3 1.00270(10) 0.24260(10) 0.40710(10) 2.60(3) 0
C1 1.1362(5) 0.3556(5) 0.2538(6) 4.3(2) 2
C2 1.0674(6) 0.3959(5) 0.2170(6) 5.3(2) 2
C3 0.9836(6) 0.3982(5) 0.3634(6) 4.7(2) 2
C4 0.9614(5) 0.3381(5) 0.4223(5) 4.3(2) 2
C5 1.1046(4) 0.2578(5) 0.4233(5) 3.7(2) 2
C6 1.1545(5) 0.2285(5) 0.3577(6) 4.2(2) 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl1 Fe Cl2 101.50(10)
Cl1 Fe Cl3 104.00(10)
Cl1 Fe S1 84.72(8)
Cl1 Fe S2 162.58(9)
Cl1 Fe S3 87.13(9)
Cl2 Fe Cl3 102.50(10)
Cl2 Fe S1 89.00(10)
Cl2 Fe S2 87.50(10)
Cl2 Fe S3 165.70(10)
Cl3 Fe S1 163.70(10)
Cl3 Fe S2 88.36(9)
Cl3 Fe S3 86.27(9)
S1 Fe S2 80.50(8)
S1 Fe S3 80.38(8)
S2 Fe S3 81.37(8)
Fe S1 C1 107.8(3)
Fe S1 C6 102.1(4)
C1 S1 C6 101.8(6)
Fe S2 C2 102.0(4)
Fe S2 C3 106.1(4)
C2 S2 C3 101.8(7)
Fe S3 C4 102.2(4)
Fe S3 C5 108.4(4)
C4 S3 C5 103.4(6)
S1 C1 C2 112.7(8)
S2 C2 C1 116.0(8)
S2 C3 C4 114.4(8)
S3 C4 C3 116.6(7)
S3 C5 C6 114.4(8)
S1 C6 C5 116.7(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe Cl1 2.264(3)
Fe Cl2 2.252(2)
Fe Cl3 2.276(2)
Fe S1 2.579(2)
Fe S2 2.585(3)
Fe S3 2.538(3)
S1 C1 1.810(9)
S1 C6 1.820(10)
S2 C2 1.820(10)
S2 C3 1.820(10)
S3 C4 1.820(10)
S3 C5 1.810(10)
C1 C2 1.51(2)
C3 C4 1.48(2)
C5 C6 1.48(2)
