#------------------------------------------------------------------------------
#$Date: 2016-10-08 01:19:51 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187128 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/03/7040308.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7040308
loop_
_publ_author_name
'Chanawanno, Kullapa'
'Holstrom, Cole'
'Crandall, Laura A.'
'Dodge, Henry'
'Nemykin, Victor N.'
'Herrick, Richard S.'
'Ziegler, Christopher J.'
_publ_section_title
;
 The synthesis and structures of 1,1'-bis(sulfonyl)ferrocene derivatives.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14320
_journal_page_last               14326
_journal_paper_doi               10.1039/c6dt02669a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C10 H8 Cl2 Fe O4 S2'
_chemical_formula_weight         383.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-27 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.0150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9181(3)
_cell_length_b                   7.7541(2)
_cell_length_c                   10.7240(4)
_cell_measurement_reflns_used    3683
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.60
_cell_volume                     650.30(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4439
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.078
_diffrn_reflns_theta_max         25.078
_diffrn_reflns_theta_min         2.604
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.895
_exptl_absorpt_correction_T_max  0.5503
_exptl_absorpt_correction_T_min  0.3651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.666
_exptl_crystal_size_mid          0.490
_exptl_crystal_size_min          0.358
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0306P)²+0.5942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1122
_reflns_number_total             1147
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02669a2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040307--7040318.cif.
;
_cod_database_code               7040308
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.365
_shelx_estimated_absorpt_t_max   0.550
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.7783(2) 0.8964(3) 0.91807(17) 0.0099(4) Uani 1 1 d . . .
Cl1 Cl 0.51348(6) 0.65602(7) 0.80651(5) 0.01950(16) Uani 1 1 d . . .
Fe1 Fe 1.0000 1.0000 1.0000 0.00824(14) Uani 1 2 d S . P
O1 O 0.7376(2) 0.60948(19) 1.03223(14) 0.0213(3) Uani 1 1 d . . .
S1 S 0.75043(6) 0.67606(6) 0.91069(4) 0.01127(15) Uani 1 1 d . . .
C2 C 0.8487(2) 0.9974(2) 0.82689(19) 0.0115(4) Uani 1 1 d . . .
H2 H 0.8812 0.9560 0.7456 0.014 Uiso 1 1 calc R U .
O2 O 0.86332(18) 0.60009(19) 0.83513(14) 0.0188(3) Uani 1 1 d . . .
C3 C 0.8611(2) 1.1677(3) 0.87426(19) 0.0146(4) Uani 1 1 d . . .
H3 H 0.9090 1.2683 0.8331 0.017 Uiso 1 1 calc R U .
C4 C 0.7987(3) 1.1719(3) 0.9920(2) 0.0152(4) Uani 1 1 d . . .
H4 H 0.7958 1.2758 1.0469 0.018 Uiso 1 1 calc R U .
C5 C 0.7469(2) 1.0037(2) 1.02020(19) 0.0124(4) Uani 1 1 d . . .
H5 H 0.6972 0.9673 1.0962 0.015 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C5 C1 C2 109.77(17) . .
C5 C1 S1 125.21(15) . .
C2 C1 S1 124.87(15) . .
C5 C1 Fe1 71.10(11) . .
C2 C1 Fe1 70.87(11) . .
S1 C1 Fe1 120.99(10) . .
C1 Fe1 C1 180.0 3_777 .
C1 Fe1 C2 41.41(8) 3_777 3_777
C1 Fe1 C2 138.59(8) . 3_777
C1 Fe1 C2 138.59(8) 3_777 .
C1 Fe1 C2 41.41(8) . .
C2 Fe1 C2 180.0 3_777 .
C1 Fe1 C5 138.76(8) 3_777 .
C1 Fe1 C5 41.24(8) . .
C2 Fe1 C5 110.32(8) 3_777 .
C2 Fe1 C5 69.68(8) . .
C1 Fe1 C5 41.24(8) 3_777 3_777
C1 Fe1 C5 138.76(8) . 3_777
C2 Fe1 C5 69.68(8) 3_777 3_777
C2 Fe1 C5 110.32(8) . 3_777
C5 Fe1 C5 180.0 . 3_777
C1 Fe1 C3 112.01(8) 3_777 .
C1 Fe1 C3 67.99(8) . .
C2 Fe1 C3 139.78(8) 3_777 .
C2 Fe1 C3 40.22(8) . .
C5 Fe1 C3 68.29(8) . .
C5 Fe1 C3 111.71(8) 3_777 .
C1 Fe1 C3 67.99(8) 3_777 3_777
C1 Fe1 C3 112.01(8) . 3_777
C2 Fe1 C3 40.22(8) 3_777 3_777
C2 Fe1 C3 139.78(8) . 3_777
C5 Fe1 C3 111.71(8) . 3_777
C5 Fe1 C3 68.29(8) 3_777 3_777
C3 Fe1 C3 180.0 . 3_777
C1 Fe1 C4 67.91(8) 3_777 3_777
C1 Fe1 C4 112.09(8) . 3_777
C2 Fe1 C4 68.35(8) 3_777 3_777
C2 Fe1 C4 111.65(8) . 3_777
C5 Fe1 C4 139.85(8) . 3_777
C5 Fe1 C4 40.15(8) 3_777 3_777
C3 Fe1 C4 139.59(8) . 3_777
C3 Fe1 C4 40.41(8) 3_777 3_777
C1 Fe1 C4 112.09(8) 3_777 .
C1 Fe1 C4 67.91(8) . .
C2 Fe1 C4 111.65(8) 3_777 .
C2 Fe1 C4 68.35(8) . .
C5 Fe1 C4 40.15(8) . .
C5 Fe1 C4 139.85(8) 3_777 .
C3 Fe1 C4 40.40(8) . .
C3 Fe1 C4 139.59(8) 3_777 .
C4 Fe1 C4 180.0 3_777 .
O1 S1 O2 120.87(9) . .
O1 S1 C1 110.20(9) . .
O2 S1 C1 110.41(9) . .
O1 S1 Cl1 106.49(7) . .
O2 S1 Cl1 105.25(7) . .
C1 S1 Cl1 101.64(7) . .
C3 C2 C1 106.14(17) . .
C3 C2 Fe1 70.53(11) . .
C1 C2 Fe1 67.72(11) . .
C3 C2 H2 126.9 . .
C1 C2 H2 126.9 . .
Fe1 C2 H2 126.9 . .
C2 C3 C4 109.01(18) . .
C2 C3 Fe1 69.25(11) . .
C4 C3 Fe1 70.06(11) . .
C2 C3 H3 125.5 . .
C4 C3 H3 125.5 . .
Fe1 C3 H3 125.5 . .
C5 C4 C3 108.67(18) . .
C5 C4 Fe1 69.16(11) . .
C3 C4 Fe1 69.53(11) . .
C5 C4 H4 125.7 . .
C3 C4 H4 125.7 . .
Fe1 C4 H4 125.7 . .
C4 C5 C1 106.41(18) . .
C4 C5 Fe1 70.69(11) . .
C1 C5 Fe1 67.66(11) . .
C4 C5 H5 126.8 . .
C1 C5 H5 126.8 . .
Fe1 C5 H5 126.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.428(3) .
C1 C2 1.432(3) .
C1 S1 1.723(2) .
C1 Fe1 2.0035(18) .
Cl1 S1 2.0336(6) .
Fe1 C1 2.0035(19) 3_777
Fe1 C2 2.0457(19) 3_777
Fe1 C2 2.0457(19) .
Fe1 C5 2.049(2) .
Fe1 C5 2.049(2) 3_777
Fe1 C3 2.0624(19) .
Fe1 C3 2.0624(19) 3_777
Fe1 C4 2.0694(19) 3_777
Fe1 C4 2.0694(19) .
O1 S1 1.4203(15) .
S1 O2 1.4246(15) .
C2 C3 1.413(3) .
C2 H2 1.0000 .
C3 C4 1.427(3) .
C3 H3 1.0000 .
C4 C5 1.414(3) .
C4 H4 1.0000 .
C5 H5 1.0000 .
