#------------------------------------------------------------------------------
#$Date: 2018-09-10 21:07:34 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/28/7102814.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_7102814
loop_
_publ_author_name
'Han, Ying-Feng'
'Lin, Yue-Jian'
'Weng, Lin-Hong'
'Berke, Heinz'
'Jin, Guo-Xin'
_publ_section_title
;
 Stepwise formation of "organometallic boxes" with half-sandwich
 Ir, Rh and Ru fragments
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   3
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              350
_journal_page_last               352
_journal_paper_doi               10.1039/b711809k
_journal_year                    2008
_chemical_formula_sum            'C26 H34 Cl4 F6 O10 Rh2 S2'
_chemical_formula_weight         1032.27
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.711(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.50(2)
_cell_length_b                   9.437(14)
_cell_length_c                   14.50(2)
_cell_measurement_reflns_used    738
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.254
_cell_measurement_theta_min      2.618
_cell_volume                     1880(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1539
_diffrn_reflns_av_sigmaI/netI    0.1530
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7714
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        26.16
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.7929
_exptl_absorpt_correction_T_min  0.7287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.906
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0941P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                2551
_reflns_number_total             4082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711809k.txt
_cod_data_source_block           f70108d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7102814
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.68192(4) 0.87850(5) 0.53069(3) 0.0333(2) Uani 1 1 d . . .
S1 S 0.71469(16) 1.2316(2) 0.52979(15) 0.0469(5) Uani 1 1 d . . .
O1 O 0.5573(4) 0.9539(5) 0.4166(3) 0.0388(11) Uani 1 1 d . . .
O2 O 0.5875(4) 0.9483(5) 0.6078(3) 0.0406(11) Uani 1 1 d . . .
O3 O 0.7447(4) 1.0893(5) 0.5623(4) 0.0515(14) Uani 1 1 d . . .
O4 O 0.7614(5) 1.3354(7) 0.5997(5) 0.0702(18) Uani 1 1 d . . .
O5 O 0.6122(4) 1.2492(6) 0.4843(5) 0.0642(17) Uani 1 1 d . . .
Cl1 Cl 1.0390(4) 0.4614(4) 0.6425(3) 0.1222(13) Uani 1 1 d . . .
Cl2 Cl 1.0211(3) 0.1753(4) 0.7036(2) 0.0939(9) Uani 1 1 d . . .
F1 F 0.7319(6) 1.1603(8) 0.3648(5) 0.096(2) Uani 1 1 d . . .
F2 F 0.8632(5) 1.2410(8) 0.4666(5) 0.094(2) Uani 1 1 d . . .
F3 F 0.7455(7) 1.3809(8) 0.3928(6) 0.114(3) Uani 1 1 d . . .
C1 C 0.5088(6) 0.9985(7) 0.5559(5) 0.0358(15) Uani 1 1 d . . .
C2 C 0.7661(7) 1.2560(11) 0.4343(7) 0.062(2) Uani 1 1 d . . .
C3 C 0.7061(7) 0.6716(7) 0.5903(5) 0.0453(19) Uani 1 1 d . . .
C4 C 0.6676(6) 0.6662(7) 0.4871(6) 0.0440(18) Uani 1 1 d . . .
C5 C 0.7365(6) 0.7358(8) 0.4497(5) 0.0427(17) Uani 1 1 d . . .
C6 C 0.8143(6) 0.7831(8) 0.5273(5) 0.0449(17) Uani 1 1 d . . .
C7 C 0.7961(6) 0.7468(8) 0.6157(5) 0.0455(18) Uani 1 1 d . . .
C8 C 0.6589(9) 0.6178(9) 0.6576(7) 0.072(3) Uani 1 1 d . . .
H8A H 0.5951 0.6586 0.6424 0.107 Uiso 1 1 calc R . .
H8B H 0.6968 0.6428 0.7229 0.107 Uiso 1 1 calc R . .
H8C H 0.6535 0.5166 0.6520 0.107 Uiso 1 1 calc R . .
C9 C 0.5719(7) 0.6001(9) 0.4286(7) 0.057(2) Uani 1 1 d . . .
H9A H 0.5828 0.5040 0.4128 0.086 Uiso 1 1 calc R . .
H9B H 0.5441 0.6529 0.3696 0.086 Uiso 1 1 calc R . .
H9C H 0.5281 0.6012 0.4660 0.086 Uiso 1 1 calc R . .
C10 C 0.7187(8) 0.7521(11) 0.3418(5) 0.068(3) Uani 1 1 d . . .
H10A H 0.7647 0.8182 0.3314 0.102 Uiso 1 1 calc R . .
H10B H 0.6539 0.7866 0.3109 0.102 Uiso 1 1 calc R . .
H10C H 0.7263 0.6620 0.3145 0.102 Uiso 1 1 calc R . .
C11 C 0.9007(7) 0.8629(11) 0.5207(8) 0.068(3) Uani 1 1 d . . .
H11A H 0.9560 0.8008 0.5359 0.102 Uiso 1 1 calc R . .
H11B H 0.9144 0.9403 0.5660 0.102 Uiso 1 1 calc R . .
H11C H 0.8874 0.8991 0.4558 0.102 Uiso 1 1 calc R . .
C12 C 0.8633(7) 0.7732(11) 0.7145(6) 0.073(3) Uani 1 1 d . . .
H12A H 0.8266 0.7893 0.7581 0.109 Uiso 1 1 calc R . .
H12B H 0.9023 0.8551 0.7138 0.109 Uiso 1 1 calc R . .
H12C H 0.9048 0.6924 0.7361 0.109 Uiso 1 1 calc R . .
C13 C 0.9990(10) 0.3533(14) 0.7181(9) 0.091(4) Uani 1 1 d . . .
H13A H 0.9297 0.3673 0.7044 0.109 Uiso 1 1 calc R . .
H13B H 1.0315 0.3804 0.7852 0.109 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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'
Rh Rh -1.1178 0.9187 '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
_geom_angle_publ_flag
C4 Rh1 C5 40.1(3) . . ?
C4 Rh1 C3 39.5(3) . . ?
C5 Rh1 C3 66.1(3) . . ?
C4 Rh1 C7 66.3(3) . . ?
C5 Rh1 C7 65.5(3) . . ?
C3 Rh1 C7 39.4(3) . . ?
C4 Rh1 O2 115.9(3) . . ?
C5 Rh1 O2 155.8(3) . . ?
C3 Rh1 O2 96.9(3) . . ?
C7 Rh1 O2 112.9(3) . . ?
C4 Rh1 C6 65.9(3) . . ?
C5 Rh1 C6 38.2(3) . . ?
C3 Rh1 C6 65.7(3) . . ?
C7 Rh1 C6 39.3(3) . . ?
O2 Rh1 C6 151.2(2) . . ?
C4 Rh1 O1 96.1(3) . . ?
C5 Rh1 O1 99.0(3) . . ?
C3 Rh1 O1 127.5(3) . . ?
C7 Rh1 O1 162.1(2) . . ?
O2 Rh1 O1 77.2(2) . . ?
C6 Rh1 O1 131.6(3) . . ?
C4 Rh1 O3 159.2(3) . . ?
C5 Rh1 O3 119.8(3) . . ?
C3 Rh1 O3 138.9(3) . . ?
C7 Rh1 O3 102.5(3) . . ?
O2 Rh1 O3 84.4(2) . . ?
C6 Rh1 O3 94.1(3) . . ?
O1 Rh1 O3 93.0(2) . . ?
O4 S1 O5 116.0(4) . . ?
O4 S1 O3 112.6(4) . . ?
O5 S1 O3 114.8(4) . . ?
O4 S1 C2 104.0(5) . . ?
O5 S1 C2 105.0(4) . . ?
O3 S1 C2 102.5(4) . . ?
C1 O1 Rh1 114.9(4) 3_676 . ?
C1 O2 Rh1 114.9(4) . . ?
S1 O3 Rh1 136.0(4) . . ?
O1 C1 O2 126.9(6) 3_676 . ?
O1 C1 C1 116.4(8) 3_676 3_676 ?
O2 C1 C1 116.7(8) . 3_676 ?
F3 C2 F1 106.7(8) . . ?
F3 C2 F2 108.3(8) . . ?
F1 C2 F2 106.8(9) . . ?
F3 C2 S1 112.4(8) . . ?
F1 C2 S1 110.7(7) . . ?
F2 C2 S1 111.6(7) . . ?
C4 C3 C7 107.9(7) . . ?
C4 C3 C8 125.8(9) . . ?
C7 C3 C8 126.2(8) . . ?
C4 C3 Rh1 69.2(4) . . ?
C7 C3 Rh1 70.4(4) . . ?
C8 C3 Rh1 123.0(6) . . ?
C3 C4 C5 107.2(7) . . ?
C3 C4 C9 125.9(8) . . ?
C5 C4 C9 126.9(7) . . ?
C3 C4 Rh1 71.3(4) . . ?
C5 C4 Rh1 70.3(4) . . ?
C9 C4 Rh1 123.4(5) . . ?
C6 C5 C4 108.9(6) . . ?
C6 C5 C10 129.1(8) . . ?
C4 C5 C10 121.9(8) . . ?
C6 C5 Rh1 72.2(4) . . ?
C4 C5 Rh1 69.5(4) . . ?
C10 C5 Rh1 123.0(6) . . ?
C5 C6 C7 108.3(7) . . ?
C5 C6 C11 126.3(8) . . ?
C7 C6 C11 125.4(8) . . ?
C5 C6 Rh1 69.5(4) . . ?
C7 C6 Rh1 69.8(4) . . ?
C11 C6 Rh1 124.7(6) . . ?
C3 C7 C6 107.7(6) . . ?
C3 C7 C12 126.9(8) . . ?
C6 C7 C12 125.3(9) . . ?
C3 C7 Rh1 70.2(4) . . ?
C6 C7 Rh1 70.9(4) . . ?
C12 C7 Rh1 128.0(6) . . ?
Cl1 C13 Cl2 112.5(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C4 2.091(8) . ?
Rh1 C5 2.101(7) . ?
Rh1 C3 2.119(7) . ?
Rh1 C7 2.121(7) . ?
Rh1 O2 2.131(5) . ?
Rh1 C6 2.136(8) . ?
Rh1 O1 2.143(5) . ?
Rh1 O3 2.175(6) . ?
S1 O4 1.417(6) . ?
S1 O5 1.430(6) . ?
S1 O3 1.444(6) . ?
S1 C2 1.786(10) . ?
O1 C1 1.235(8) 3_676 ?
O2 C1 1.241(9) . ?
Cl1 C13 1.727(13) . ?
Cl2 C13 1.735(13) . ?
F1 C2 1.325(12) . ?
F2 C2 1.341(12) . ?
F3 C2 1.314(10) . ?
C1 O1 1.235(8) 3_676 ?
C1 C1 1.560(12) 3_676 ?
C3 C4 1.421(11) . ?
C3 C7 1.428(12) . ?
C3 C8 1.452(12) . ?
C4 C5 1.439(11) . ?
C4 C9 1.510(12) . ?
C5 C6 1.388(11) . ?
C5 C10 1.511(10) . ?
C6 C7 1.431(11) . ?
C6 C11 1.492(12) . ?
C7 C12 1.473(10) . ?
