#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:46:29 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176058 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/74/7037430.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_7037430
loop_
_publ_author_name
'Ji, Wei'
'Qu, Jian'
'Jing, Su'
'Zhu, Dunru'
'Huang, Wei'
_publ_section_title
;
 Copper(i) halide clusters based upon ferrocenylchalcogenoether ligands:
 donors, halides and semi-rigidity effects on the geometry and catalytic
 activity.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1016
_journal_page_last               1024
_journal_paper_doi               10.1039/c5dt03993b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C21 H19 Fe2 Se2'
_chemical_formula_weight         540.98
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-13 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.338(5)
_cell_length_b                   7.4110(15)
_cell_length_c                   10.578(2)
_cell_measurement_reflns_used    2567
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      2.87
_cell_volume                     1907.9(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12187
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.002
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_min         1.673
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.336
_exptl_absorpt_correction_T_max  0.7401
_exptl_absorpt_correction_T_min  0.4468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0868P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1434
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1233
_reflns_number_total             1689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03993b2.cif
_cod_data_source_block           JWl5-1
_cod_depositor_comments
'Adding full bibliography for 7037430--7037437.cif.'
_cod_database_code               7037430
_audit_block_doi                 10.5517/cc1jlwdd
_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   0.447
_shelx_estimated_absorpt_t_max   0.740
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'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
Se Se -0.22521(3) -0.04138(9) -0.00627(7) 0.0613(3) Uani 1 1 d . . .
Fe Fe -0.10620(3) -0.01071(8) 0.16913(7) 0.0359(3) Uani 1 1 d . . .
C1 C -0.1542(2) -0.1299(7) 0.0377(5) 0.0380(12) Uani 1 1 d . . .
C2 C -0.1039(2) -0.0727(7) -0.0184(5) 0.0435(13) Uani 1 1 d . . .
H2A H -0.0998 0.0127 -0.0885 0.052 Uiso 1 1 d R U .
C3 C -0.0610(2) -0.1614(7) 0.0453(5) 0.0444(13) Uani 1 1 d . . .
H3A H -0.0216 -0.1509 0.0280 0.053 Uiso 1 1 d R U .
C4 C -0.0845(2) -0.2731(7) 0.1384(5) 0.0478(13) Uani 1 1 d . . .
H4A H -0.0640 -0.3492 0.1978 0.057 Uiso 1 1 d R U .
C5 C -0.1418(2) -0.2553(6) 0.1350(5) 0.0405(12) Uani 1 1 d . . .
H5A H -0.1678 -0.3204 0.1892 0.049 Uiso 1 1 d R U .
C6 C -0.1217(3) 0.0658(9) 0.3519(6) 0.0673(19) Uani 1 1 d . . .
H6A H -0.1365 -0.0128 0.4182 0.081 Uiso 1 1 d R U .
C7 C -0.1516(3) 0.1669(11) 0.2700(8) 0.074(2) Uani 1 1 d . . .
H7A H -0.1917 0.1799 0.2676 0.089 Uiso 1 1 d R U .
C8 C -0.1142(5) 0.2581(8) 0.1890(7) 0.095(3) Uani 1 1 d . . .
H8A H -0.1232 0.3454 0.1225 0.114 Uiso 1 1 d R U .
C9 C -0.0611(4) 0.2034(10) 0.2280(7) 0.080(2) Uani 1 1 d . . .
H9A H -0.0264 0.2470 0.1922 0.096 Uiso 1 1 d R U .
C10 C -0.0671(3) 0.0840(10) 0.3263(6) 0.0697(19) Uani 1 1 d . . .
H10A H -0.0369 0.0203 0.3682 0.084 Uiso 1 1 d R U .
C11 C -0.2500 -0.2500 -0.1034(8) 0.058(2) Uani 1 2 d S T P
H11A H -0.2796 -0.2123 -0.1573 0.069 Uiso 0.5 1 d R U P
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
C1 Se C11 97.84(15) . .
C8 Fe C1 116.7(3) . .
C8 Fe C7 41.3(3) . .
C1 Fe C7 109.4(2) . .
C8 Fe C9 41.0(3) . .
C1 Fe C9 150.1(3) . .
C7 Fe C9 68.0(3) . .
C8 Fe C2 109.1(3) . .
C1 Fe C2 41.1(2) . .
C7 Fe C2 132.5(3) . .
C9 Fe C2 117.4(3) . .
C8 Fe C10 67.6(3) . .
C1 Fe C10 168.9(3) . .
C7 Fe C10 66.5(3) . .
C9 Fe C10 39.5(3) . .
C2 Fe C10 149.1(3) . .
C8 Fe C4 169.9(4) . .
C1 Fe C4 67.9(2) . .
C7 Fe C4 147.7(3) . .
C9 Fe C4 130.8(3) . .
C2 Fe C4 67.8(2) . .
C10 Fe C4 109.7(3) . .
C8 Fe C5 148.9(4) . .
C1 Fe C5 40.9(2) . .
C7 Fe C5 116.0(3) . .
C9 Fe C5 168.3(3) . .
C2 Fe C5 68.9(2) . .
C10 Fe C5 130.3(3) . .
C4 Fe C5 40.2(2) . .
C8 Fe C3 131.3(3) . .
C1 Fe C3 68.3(2) . .
C7 Fe C3 171.1(3) . .
C9 Fe C3 109.5(3) . .
C2 Fe C3 40.3(2) . .
C10 Fe C3 117.4(3) . .
C4 Fe C3 40.3(2) . .
C5 Fe C3 68.3(2) . .
C8 Fe C6 67.0(3) . .
C1 Fe C6 131.6(3) . .
C7 Fe C6 38.9(3) . .
C9 Fe C6 66.0(3) . .
C2 Fe C6 170.4(3) . .
C10 Fe C6 39.0(3) . .
C4 Fe C6 117.5(3) . .
C5 Fe C6 109.5(2) . .
C3 Fe C6 148.8(3) . .
C5 C1 C2 108.4(5) . .
C5 C1 Se 126.5(4) . .
C2 C1 Se 125.1(4) . .
C5 C1 Fe 70.4(3) . .
C2 C1 Fe 70.1(3) . .
Se C1 Fe 122.8(3) . .
C3 C2 C1 107.4(5) . .
C3 C2 Fe 70.1(3) . .
C1 C2 Fe 68.7(3) . .
C3 C2 H2A 126.1 . .
C1 C2 H2A 126.5 . .
Fe C2 H2A 126.5 . .
C2 C3 C4 108.0(5) . .
C2 C3 Fe 69.6(3) . .
C4 C3 Fe 69.8(3) . .
C2 C3 H3A 126.9 . .
C4 C3 H3A 125.0 . .
Fe C3 H3A 127.1 . .
C5 C4 C3 109.3(5) . .
C5 C4 Fe 69.9(3) . .
C3 C4 Fe 69.9(3) . .
C5 C4 H4A 125.1 . .
C3 C4 H4A 125.5 . .
Fe C4 H4A 125.3 . .
C4 C5 C1 106.9(4) . .
C4 C5 Fe 69.9(3) . .
C1 C5 Fe 68.7(3) . .
C4 C5 H5A 125.5 . .
C1 C5 H5A 127.6 . .
Fe C5 H5A 127.4 . .
C7 C6 C10 110.0(7) . .
C7 C6 Fe 69.5(4) . .
C10 C6 Fe 70.1(4) . .
C7 C6 H6A 126.1 . .
C10 C6 H6A 123.9 . .
Fe C6 H6A 125.3 . .
C6 C7 C8 107.7(7) . .
C6 C7 Fe 71.6(4) . .
C8 C7 Fe 69.0(4) . .
C6 C7 H7A 127.2 . .
C8 C7 H7A 125.1 . .
Fe C7 H7A 126.4 . .
C9 C8 C7 105.9(6) . .
C9 C8 Fe 70.1(4) . .
C7 C8 Fe 69.8(4) . .
C9 C8 H8A 127.1 . .
C7 C8 H8A 127.0 . .
Fe C8 H8A 126.9 . .
C10 C9 C8 107.9(7) . .
C10 C9 Fe 70.7(4) . .
C8 C9 Fe 68.9(4) . .
C10 C9 H9A 126.6 . .
C8 C9 H9A 125.4 . .
Fe C9 H9A 127.3 . .
C6 C10 C9 108.6(7) . .
C6 C10 Fe 70.9(4) . .
C9 C10 Fe 69.8(4) . .
C6 C10 H10A 126.5 . .
C9 C10 H10A 124.9 . .
Fe C10 H10A 123.6 . .
Se C11 Se 116.5(4) . 2_445
Se C11 H11A 108.3 . .
Se C11 H11A 108.2 2_445 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se C1 1.907(5) .
Se C11 1.952(4) .
Fe C8 2.013(6) .
Fe C1 2.018(5) .
Fe C7 2.024(6) .
Fe C9 2.028(6) .
Fe C2 2.037(5) .
Fe C10 2.040(6) .
Fe C4 2.041(5) .
Fe C5 2.042(5) .
Fe C3 2.043(5) .
Fe C6 2.050(6) .
C1 C5 1.419(7) .
C1 C2 1.425(7) .
C2 C3 1.405(8) .
C2 H2A 0.9800 .
C3 C4 1.407(7) .
C3 H3A 0.9801 .
C4 C5 1.402(7) .
C4 H4A 0.9800 .
C5 H5A 0.9800 .
C6 C7 1.357(10) .
C6 C10 1.364(10) .
C6 H6A 0.9799 .
C7 C8 1.423(11) .
C7 H7A 0.9800 .
C8 C9 1.416(10) .
C8 H8A 0.9799 .
C9 C10 1.373(9) .
C9 H9A 0.9799 .
C10 H10A 0.9800 .
C11 Se 1.952(4) 2_445
C11 H11A 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C5 C1 C2 C3 -0.6(6)
Se C1 C2 C3 176.5(3)
Fe C1 C2 C3 59.7(4)
C5 C1 C2 Fe -60.3(3)
Se C1 C2 Fe 116.8(4)
C1 C2 C3 C4 0.6(6)
Fe C2 C3 C4 59.4(4)
C1 C2 C3 Fe -58.8(4)
C2 C3 C4 C5 -0.4(6)
Fe C3 C4 C5 59.0(4)
C2 C3 C4 Fe -59.3(4)
C3 C4 C5 C1 0.0(6)
Fe C4 C5 C1 58.9(3)
C3 C4 C5 Fe -59.0(4)
C2 C1 C5 C4 0.4(5)
Se C1 C5 C4 -176.6(4)
Fe C1 C5 C4 -59.7(3)
C2 C1 C5 Fe 60.1(3)
Se C1 C5 Fe -116.9(4)
C10 C6 C7 C8 -1.3(7)
Fe C6 C7 C8 -59.8(4)
C10 C6 C7 Fe 58.5(5)
C6 C7 C8 C9 0.3(7)
Fe C7 C8 C9 -61.1(4)
C6 C7 C8 Fe 61.5(5)
C7 C8 C9 C10 0.7(7)
Fe C8 C9 C10 -60.3(5)
C7 C8 C9 Fe 60.9(4)
C7 C6 C10 C9 1.7(7)
Fe C6 C10 C9 59.9(4)
C7 C6 C10 Fe -58.2(5)
C8 C9 C10 C6 -1.5(7)
Fe C9 C10 C6 -60.6(4)
C8 C9 C10 Fe 59.1(4)
