#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/87/4508720.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4508720
loop_
_publ_author_name
'Filatov, Alexander S.'
'Rogachev, Andrey Yu.'
'Petrukhina, Marina A.'
_publ_section_title
;
 Gas-Phase Assembling of Dirhodium Units into a Novel Organometallic
 Ladder:  Structural and DFT Study
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1479
_journal_paper_doi               10.1021/cg060118c
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety
;
 C24 H26, 2(C8 O8 F12 Rh2) 
;
_chemical_formula_sum            'C40 H26 F24 O16 Rh4'
_chemical_formula_weight         1630.25
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ((eta2/eta2-(1,4-Bis(p-tolylethyl)benzene)-
 bis[tetra(mu2-trifluoroacetato-O,O')-dirhodium (II,II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.8370(10)
_cell_angle_beta                 97.2080(10)
_cell_angle_gamma                103.3120(10)
_cell_formula_units_Z            1
_cell_length_a                   8.3981(4)
_cell_length_b                   8.6539(5)
_cell_length_c                   17.9261(9)
_cell_measurement_reflns_used    6870
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.33
_cell_volume                     1235.10(11)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL-97
_computing_publication_material  'SHELXCIF-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide ω exposures'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10874
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.7571
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5548
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0460P)²+1.0105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                4662
_reflns_number_total             5548
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg060118csup1.cif
_cod_data_source_block           (Rh2C8O8F12)2(C24H26)_(2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4508720
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.43847(3) 0.14509(3) 0.287241(14) 0.01867(8) Uani 1 1 d . . .
Rh2 Rh 0.71333(3) 0.16823(3) 0.255384(14) 0.01912(8) Uani 1 1 d . . .
O1 O 0.3660(3) 0.1785(3) 0.18034(13) 0.0242(5) Uani 1 1 d . A .
O2 O 0.3902(3) -0.0969(3) 0.24744(13) 0.0246(5) Uani 1 1 d . . .
O3 O 0.5305(3) 0.1190(3) 0.39362(13) 0.0254(5) Uani 1 1 d . B .
O4 O 0.5059(3) 0.3875(3) 0.32728(13) 0.0250(5) Uani 1 1 d . . .
O6 O 0.6446(3) -0.0746(3) 0.21480(14) 0.0256(5) Uani 1 1 d . . .
O5 O 0.6237(3) 0.2053(3) 0.15065(13) 0.0252(5) Uani 1 1 d . A .
O8 O 0.7641(3) 0.4091(3) 0.29878(14) 0.0256(5) Uani 1 1 d . . .
O7 O 0.7855(3) 0.1334(3) 0.36210(13) 0.0262(5) Uani 1 1 d . B .
C1 C 0.1599(5) 0.4690(5) 0.3608(2) 0.0393(9) Uani 1 1 d . . .
H1A H 0.1564 0.5498 0.3284 0.059 Uiso 1 1 calc R . .
H1B H 0.2718 0.4913 0.3904 0.059 Uiso 1 1 calc R . .
H1C H 0.0799 0.4735 0.3959 0.059 Uiso 1 1 calc R . .
C2 C 0.1169(4) 0.3043(4) 0.31172(19) 0.0251(7) Uani 1 1 d . . .
C3 C 0.1602(4) 0.1743(4) 0.3394(2) 0.0273(7) Uani 1 1 d . . .
H3 H 0.205(5) 0.185(4) 0.387(2) 0.033(11) Uiso 1 1 d . . .
C4 C 0.1142(4) 0.0201(4) 0.2953(2) 0.0253(7) Uani 1 1 d . . .
H4 H 0.141(4) -0.059(4) 0.3136(19) 0.024(9) Uiso 1 1 d . . .
C5 C 0.0245(4) -0.0126(4) 0.22130(19) 0.0245(7) Uani 1 1 d . . .
C6 C -0.0194(4) 0.1178(4) 0.1937(2) 0.0243(7) Uani 1 1 d . . .
H6 H -0.079(4) 0.102(4) 0.146(2) 0.025(9) Uiso 1 1 d . . .
C7 C 0.0266(4) 0.2716(4) 0.23758(19) 0.0235(7) Uani 1 1 d . . .
H7 H 0.007(5) 0.361(4) 0.217(2) 0.029(10) Uiso 1 1 d . . .
C8 C -0.0189(5) -0.1794(4) 0.1727(2) 0.0324(8) Uani 1 1 d . . .
H8A H 0.018(5) -0.251(5) 0.204(2) 0.048(12) Uiso 1 1 d . . .
H8B H -0.125(6) -0.211(5) 0.160(2) 0.046(12) Uiso 1 1 d . . .
C9 C 0.0504(5) -0.1844(5) 0.0983(2) 0.0327(8) Uani 1 1 d . . .
H9A H 0.162(5) -0.139(5) 0.108(2) 0.041(11) Uiso 1 1 d . . .
H9B H 0.008(5) -0.122(5) 0.068(2) 0.036(11) Uiso 1 1 d . . .
C10 C 0.0216(4) -0.3487(4) 0.04860(19) 0.0268(7) Uani 1 1 d . . .
C11 C 0.0967(4) -0.3630(4) -0.0159(2) 0.0303(8) Uani 1 1 d . . .
H11 H 0.163(5) -0.275(5) -0.029(2) 0.039(11) Uiso 1 1 d . . .
C12 C -0.0764(4) -0.4899(4) 0.0634(2) 0.0315(8) Uani 1 1 d . . .
H12 H -0.136(4) -0.487(4) 0.1083(19) 0.022(9) Uiso 1 1 d . . .
C13 C 0.4718(4) 0.2008(4) 0.13733(19) 0.0246(7) Uani 1 1 d . . .
C14 C 0.5012(4) -0.1496(4) 0.21964(18) 0.0213(6) Uani 1 1 d . . .
C15 C 0.6811(4) 0.1234(4) 0.40657(19) 0.0243(7) Uani 1 1 d . . .
C16 C 0.6528(4) 0.4611(4) 0.32666(19) 0.0226(6) Uani 1 1 d . . .
C17 C 0.4063(4) 0.2241(5) 0.0570(2) 0.0338(8) Uani 1 1 d D A 1
F1 F 0.4089(9) 0.1036(7) 0.0050(3) 0.0378(13) Uiso 0.42 1 d PD A 1
F2 F 0.2534(7) 0.2415(9) 0.0513(3) 0.0377(14) Uiso 0.42 1 d PD A 1
F3 F 0.5071(6) 0.3620(6) 0.0425(3) 0.0228(10) Uiso 0.42 1 d PD A 1
F1X F 0.3343(10) 0.0779(7) 0.0141(4) 0.0445(16) Uiso 0.40 1 d PD A 2
F2X F 0.2853(7) 0.3048(7) 0.0613(3) 0.0292(13) Uiso 0.40 1 d PD A 2
F3X F 0.5159(9) 0.3041(10) 0.0258(4) 0.057(2) Uiso 0.40 1 d PD A 2
F1Y F 0.4934(17) 0.1629(17) 0.0009(7) 0.045(3) Uiso 0.18 1 d PD A 3
F2Y F 0.2522(18) 0.127(2) 0.0267(10) 0.073(5) Uiso 0.18 1 d PD A 3
F3Y F 0.413(2) 0.3624(15) 0.0441(9) 0.063(4) Uiso 0.18 1 d PD A 3
C18 C 0.4508(4) -0.3292(4) 0.18179(19) 0.0260(7) Uani 1 1 d . . .
C19 C 0.7518(4) 0.1169(5) 0.4895(2) 0.0319(8) Uani 1 1 d D B 1
F7 F 0.7669(8) -0.0292(6) 0.4954(3) 0.0299(11) Uiso 0.50 1 d PD B 1
F8 F 0.8986(6) 0.2206(8) 0.5134(3) 0.0300(12) Uiso 0.50 1 d PD B 1
F9 F 0.6494(7) 0.1603(9) 0.5385(3) 0.0240(12) Uiso 0.50 1 d PD B 1
F7X F 0.8384(15) 0.0041(13) 0.4900(6) 0.052(3) Uiso 0.25 1 d PD B 2
F8X F 0.8793(13) 0.2612(12) 0.5114(7) 0.042(4) Uiso 0.25 1 d PD B 2
F9X F 0.6571(15) 0.1110(15) 0.5380(7) 0.051(4) Uiso 0.25 1 d PD B 2
F7Y F 0.7057(13) -0.0439(10) 0.4987(5) 0.032(2) Uiso 0.25 1 d PD B 3
F8Y F 0.9160(12) 0.1597(16) 0.5066(7) 0.057(4) Uiso 0.25 1 d PD B 3
F9Y F 0.6891(17) 0.1911(16) 0.5414(7) 0.054(5) Uiso 0.25 1 d PD B 3
C20 C 0.7041(4) 0.6376(4) 0.3695(2) 0.0288(7) Uani 1 1 d . . .
F4 F 0.3219(3) -0.4116(3) 0.20732(15) 0.0455(6) Uani 1 1 d . . .
F5 F 0.5746(3) -0.3995(2) 0.19454(13) 0.0357(5) Uani 1 1 d . . .
F6 F 0.4111(3) -0.3426(3) 0.10747(12) 0.0472(6) Uani 1 1 d . . .
F10 F 0.7445(3) 0.6380(3) 0.44362(13) 0.0483(6) Uani 1 1 d . . .
F11 F 0.8344(3) 0.7242(2) 0.34677(14) 0.0433(6) Uani 1 1 d . . .
F12 F 0.5822(3) 0.7108(2) 0.36072(13) 0.0378(5) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 '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
O1 Rh1 O4 91.12(9) .
O1 Rh1 O3 175.36(8) .
O4 Rh1 O3 87.32(9) .
O1 Rh1 O2 89.93(9) .
O4 Rh1 O2 175.51(8) .
O3 Rh1 O2 91.31(9) .
O1 Rh1 Rh2 87.44(6) .
O4 Rh1 Rh2 88.00(6) .
O3 Rh1 Rh2 88.14(6) .
O2 Rh1 Rh2 87.68(6) .
O1 Rh1 C3 95.98(10) .
O4 Rh1 C3 81.66(10) .
O3 Rh1 C3 88.12(10) .
O2 Rh1 C3 102.58(10) .
Rh2 Rh1 C3 169.15(8) .
O1 Rh1 C4 88.67(10) .
O4 Rh1 C4 110.61(9) .
O3 Rh1 C4 95.97(10) .
O2 Rh1 C4 73.78(9) .
Rh2 Rh1 C4 161.06(7) .
C3 Rh1 C4 29.73(10) .
O7 Rh2 O5 175.50(8) .
O7 Rh2 O8 88.34(9) .
O5 Rh2 O8 90.64(9) .
O7 Rh2 O6 91.07(9) .
O5 Rh2 O6 89.59(9) .
O8 Rh2 O6 175.41(8) .
O7 Rh2 Rh1 87.45(6) .
O5 Rh2 Rh1 88.13(6) .
O8 Rh2 Rh1 87.60(6) .
O6 Rh2 Rh1 87.83(6) .
C13 O1 Rh1 118.6(2) .
C14 O2 Rh1 117.8(2) .
C15 O3 Rh1 116.8(2) .
C16 O4 Rh1 117.4(2) .
C14 O6 Rh2 117.6(2) .
C13 O5 Rh2 117.0(2) .
C16 O8 Rh2 117.7(2) .
C15 O7 Rh2 117.8(2) .
C2 C1 H1A 109.5 .
C2 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
C2 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
C7 C2 C3 117.0(3) .
C7 C2 C1 121.8(3) .
C3 C2 C1 121.1(3) .
C4 C3 C2 121.3(3) .
C4 C3 Rh1 77.00(19) .
C2 C3 Rh1 106.3(2) .
C4 C3 H3 118(2) .
C2 C3 H3 121(2) .
Rh1 C3 H3 93(2) .
C3 C4 C5 121.7(3) .
C3 C4 Rh1 73.26(18) .
C5 C4 Rh1 107.6(2) .
C3 C4 H4 120(2) .
C5 C4 H4 118(2) .
Rh1 C4 H4 90(2) .
C4 C5 C6 117.0(3) .
C4 C5 C8 121.3(3) .
C6 C5 C8 121.8(3) .
C7 C6 C5 121.3(3) .
C7 C6 H6 119(2) .
C5 C6 H6 120(2) .
C6 C7 C2 121.7(3) .
C6 C7 H7 121(2) .
C2 C7 H7 117(2) .
C5 C8 C9 113.2(3) .
C5 C8 H8A 108(3) .
C9 C8 H8A 112(3) .
C5 C8 H8B 108(3) .
C9 C8 H8B 106(3) .
H8A C8 H8B 109(4) .
C10 C9 C8 116.6(3) .
C10 C9 H9A 107(3) .
C8 C9 H9A 110(3) .
C10 C9 H9B 106(2) .
C8 C9 H9B 111(3) .
H9A C9 H9B 105(3) .
C11 C10 C12 116.9(3) .
C11 C10 C9 119.2(3) .
C12 C10 C9 123.9(3) .
C12 C11 C10 122.0(3) 2_545
C12 C11 H11 116(3) 2_545
C10 C11 H11 122(3) .
C11 C12 C10 121.1(3) 2_545
C11 C12 H12 118.2(19) 2_545
C10 C12 H12 120.7(19) .
O1 C13 O5 128.9(3) .
O1 C13 C17 115.2(3) .
O5 C13 C17 115.9(3) .
O6 C14 O2 129.0(3) .
O6 C14 C18 115.3(3) .
O2 C14 C18 115.5(3) .
O3 C15 O7 129.6(3) .
O3 C15 C19 116.0(3) .
O7 C15 C19 114.4(3) .
O8 C16 O4 129.1(3) .
O8 C16 C20 116.0(3) .
O4 C16 C20 114.8(3) .
F1 C17 F2 108.6(5) .
F1 C17 F3 108.2(5) .
F2 C17 F3 108.0(4) .
F1 C17 C13 111.4(4) .
F2 C17 C13 112.0(4) .
F3 C17 C13 108.4(3) .
F6 C18 F4 108.4(3) .
F6 C18 F5 107.9(3) .
F4 C18 F5 107.4(3) .
F6 C18 C14 109.3(3) .
F4 C18 C14 112.1(3) .
F5 C18 C14 111.6(3) .
F7 C19 F8 108.5(5) .
F7 C19 F9 109.0(5) .
F8 C19 F9 106.3(5) .
F7 C19 C15 111.2(3) .
F8 C19 C15 111.5(4) .
F9 C19 C15 110.1(4) .
F11 C20 F10 108.0(3) .
F11 C20 F12 107.8(3) .
F10 C20 F12 108.3(3) .
F11 C20 C16 112.2(3) .
F10 C20 C16 108.2(3) .
F12 C20 C16 112.2(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 O1 2.021(2) .
Rh1 O4 2.031(2) .
Rh1 O3 2.032(2) .
Rh1 O2 2.033(2) .
Rh1 Rh2 2.4181(3) .
Rh1 C3 2.673(3) .
Rh1 C4 2.720(3) .
Rh2 O7 2.022(2) .
Rh2 O5 2.034(2) .
Rh2 O8 2.035(2) .
Rh2 O6 2.036(2) .
O1 C13 1.249(4) .
O2 C14 1.252(4) .
O3 C15 1.247(4) .
O4 C16 1.253(4) .
O6 C14 1.251(4) .
O5 C13 1.258(4) .
O8 C16 1.252(4) .
O7 C15 1.254(4) .
C1 C2 1.495(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C7 1.398(5) .
C2 C3 1.399(5) .
C3 C4 1.384(5) .
C3 H3 0.88(4) .
C4 C5 1.394(5) .
C4 H4 0.86(4) .
C5 C6 1.404(5) .
C5 C8 1.506(5) .
C6 C7 1.380(5) .
C6 H6 0.91(3) .
C7 H7 0.94(4) .
C8 C9 1.519(5) .
C8 H8A 0.96(4) .
C8 H8B 0.86(4) .
C9 C10 1.507(5) .
C9 H9A 0.91(4) .
C9 H9B 0.91(4) .
C10 C11 1.388(5) .
C10 C12 1.390(5) .
C11 C12 1.381(5) 2_545
C11 H11 0.92(4) .
C12 C11 1.381(5) 2_545
C12 H12 1.00(3) .
C13 C17 1.536(5) .
C14 C18 1.535(4) .
C15 C19 1.544(5) .
C16 C20 1.537(4) .
C17 F1 1.294(6) .
C17 F2 1.320(6) .
C17 F3 1.377(6) .
C18 F6 1.313(4) .
C18 F4 1.326(4) .
C18 F5 1.334(4) .
C19 F7 1.318(6) .
C19 F8 1.323(6) .
C19 F9 1.375(6) .
C20 F11 1.324(4) .
C20 F10 1.328(4) .
C20 F12 1.329(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139146742
