#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:50:39 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224591 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/83/7048334.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_7048334
loop_
_publ_author_name
'Huang, Po-Jung'
'Natori, Yoshiki'
'Kitagawa, Yasutaka'
'Sekine, Yoshihiro'
'Kosaka, Wataru'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Strong electronic influence of equatorial ligands on frontier orbitals in
 paddlewheel dichromium(ii,ii) complexes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              908
_journal_page_last               914
_journal_paper_doi               10.1039/c8dt04347g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C36 H28 Cr2 F8 O10'
_chemical_formula_sum            'C36 H28 Cr2 F8 O10'
_chemical_formula_weight         876.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-10-31 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                106.608(5)
_cell_angle_beta                 92.5406(11)
_cell_angle_gamma                100.923(4)
_cell_formula_units_Z            1
_cell_length_a                   7.7406(17)
_cell_length_b                   10.942(3)
_cell_length_c                   10.945(3)
_cell_measurement_reflns_used    2934
_cell_measurement_temperature    103
_cell_measurement_theta_max      31.34
_cell_measurement_theta_min      1.95
_cell_volume                     867.5(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.1'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8386
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.456
_diffrn_reflns_theta_min         1.952
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             444.00
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4806
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0409P)²+0.8378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4139
_reflns_number_total             4806
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c8dt04347g2.cif
_cod_data_source_block           Cr2-23F2-THF
_cod_depositor_comments
'Adding full bibliography for 7048334--7048342.cif.'
_cod_original_cell_volume        867.4(4)
_cod_database_code               7048334
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cr1 Cr 0.41345(3) 1.07462(2) 0.49809(2) 0.01100(7) Uani 1 1 d . .
F1 F 0.28778(15) 0.54704(11) 0.21302(11) 0.0255(2) Uani 1 1 d . .
F2 F 0.01321(16) 0.36435(11) 0.08754(11) 0.0278(2) Uani 1 1 d . .
F3 F 0.39480(16) 0.76178(11) 0.82006(10) 0.0261(2) Uani 1 1 d . .
F4 F 0.33188(15) 0.77979(11) 1.06001(10) 0.0250(2) Uani 1 1 d . .
O1 O 0.22810(14) 0.92633(11) 0.38465(10) 0.0133(2) Uani 1 1 d . .
O2 O 0.39542(14) 0.78181(11) 0.38890(11) 0.0139(2) Uani 1 1 d . .
O3 O 0.31051(15) 1.04666(11) 0.65638(10) 0.0140(2) Uani 1 1 d . .
O4 O 0.47588(15) 0.90046(11) 0.65799(10) 0.0136(2) Uani 1 1 d . .
O5 O 0.25207(15) 1.21970(12) 0.47711(12) 0.0165(2) Uani 1 1 d . .
C1 C 0.2552(2) 0.81102(15) 0.35409(14) 0.0129(3) Uani 1 1 d . .
C2 C 0.1075(2) 0.70530(16) 0.27502(14) 0.0141(3) Uani 1 1 d . .
C3 C 0.1291(2) 0.57988(17) 0.21274(16) 0.0179(3) Uani 1 1 d . .
C4 C -0.0147(2) 0.48440(17) 0.14633(16) 0.0201(3) Uani 1 1 d . .
C5 C -0.1822(2) 0.50980(18) 0.13879(17) 0.0223(3) Uani 1 1 d . .
H5 H -0.2797 0.4432 0.0929 0.027 Uiso 1 1 calc R U
C6 C -0.2049(2) 0.63491(18) 0.19976(17) 0.0208(3) Uani 1 1 d . .
H6 H -0.3191 0.6545 0.1959 0.025 Uiso 1 1 calc R U
C7 C -0.0614(2) 0.73110(17) 0.26618(15) 0.0167(3) Uani 1 1 d . .
H7 H -0.0785 0.8165 0.3066 0.020 Uiso 1 1 calc R U
C8 C 0.3681(2) 0.96911(15) 0.70629(14) 0.0132(3) Uani 1 1 d . .
C9 C 0.3112(2) 0.96411(16) 0.83391(15) 0.0151(3) Uani 1 1 d . .
C10 C 0.3361(2) 0.86653(17) 0.88638(16) 0.0175(3) Uani 1 1 d . .
C11 C 0.2990(2) 0.87412(17) 1.01093(16) 0.0185(3) Uani 1 1 d . .
C12 C 0.2356(2) 0.97652(19) 1.08570(16) 0.0214(3) Uani 1 1 d . .
H12 H 0.2105 0.9803 1.1707 0.026 Uiso 1 1 calc R U
C13 C 0.2091(2) 1.0743(2) 1.03403(17) 0.0233(4) Uani 1 1 d . .
H13 H 0.1651 1.1460 1.0840 0.028 Uiso 1 1 calc R U
C14 C 0.2464(2) 1.06815(18) 0.91011(16) 0.0201(3) Uani 1 1 d . .
H14 H 0.2276 1.1359 0.8762 0.024 Uiso 1 1 calc R U
C15 C 0.0817(2) 1.18354(19) 0.40289(17) 0.0224(3) Uani 1 1 d . .
H15A H -0.0079 1.1378 0.4455 0.027 Uiso 1 1 calc R U
H15B H 0.0877 1.1248 0.3163 0.027 Uiso 1 1 calc R U
C16 C 0.0333(3) 1.3082(2) 0.3935(2) 0.0393(5) Uani 1 1 d . .
H16A H -0.0815 1.3175 0.4274 0.047 Uiso 1 1 calc R U
H16B H 0.0251 1.3095 0.3033 0.047 Uiso 1 1 calc R U
C17 C 0.1818(3) 1.4163(2) 0.4740(2) 0.0309(4) Uani 1 1 d . .
H17A H 0.1504 1.4523 0.5619 0.037 Uiso 1 1 calc R U
H17B H 0.2101 1.4877 0.4347 0.037 Uiso 1 1 calc R U
C18 C 0.3360(3) 1.34848(19) 0.4752(2) 0.0275(4) Uani 1 1 d . .
H18A H 0.3986 1.3445 0.3977 0.033 Uiso 1 1 calc R U
H18B H 0.4212 1.3939 0.5523 0.033 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cr Cr 0.3209 0.6236
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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
O2 Cr1 O4 90.18(5) 2_676 2_676
O2 Cr1 O1 177.90(5) 2_676 .
O4 Cr1 O1 89.57(5) 2_676 .
O2 Cr1 O3 89.06(5) 2_676 .
O4 Cr1 O3 177.74(5) 2_676 .
O1 Cr1 O3 91.11(5) . .
O2 Cr1 O5 91.09(5) 2_676 .
O4 Cr1 O5 86.59(5) 2_676 .
O1 Cr1 O5 90.98(5) . .
O3 Cr1 O5 95.55(5) . .
O2 Cr1 Cr1 89.88(4) 2_676 2_676
O4 Cr1 Cr1 88.44(4) 2_676 2_676
O1 Cr1 Cr1 88.03(4) . 2_676
O3 Cr1 Cr1 89.43(3) . 2_676
O5 Cr1 Cr1 174.94(3) . 2_676
C1 O1 Cr1 119.85(10) . .
C1 O2 Cr1 118.26(10) . 2_676
C8 O3 Cr1 118.07(10) . .
C8 O4 Cr1 119.56(10) . 2_676
C18 O5 C15 108.20(13) . .
C18 O5 Cr1 121.08(10) . .
C15 O5 Cr1 123.53(10) . .
O2 C1 O1 123.97(15) . .
O2 C1 C2 119.39(14) . .
O1 C1 C2 116.62(13) . .
C3 C2 C7 118.01(15) . .
C3 C2 C1 122.97(14) . .
C7 C2 C1 118.99(14) . .
F1 C3 C4 117.59(15) . .
F1 C3 C2 122.17(15) . .
C4 C3 C2 120.23(16) . .
F2 C4 C5 120.36(16) . .
F2 C4 C3 117.98(16) . .
C5 C4 C3 121.66(16) . .
C4 C5 C6 118.55(16) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
C7 C6 C5 120.11(16) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C2 121.43(16) . .
C6 C7 H7 119.3 . .
C2 C7 H7 119.3 . .
O4 C8 O3 124.21(14) . .
O4 C8 C9 118.14(13) . .
O3 C8 C9 117.58(14) . .
C10 C9 C14 117.75(15) . .
C10 C9 C8 122.75(14) . .
C14 C9 C8 119.18(14) . .
F3 C10 C9 122.13(14) . .
F3 C10 C11 117.43(15) . .
C9 C10 C11 120.43(16) . .
F4 C11 C12 119.75(15) . .
F4 C11 C10 118.50(16) . .
C12 C11 C10 121.72(16) . .
C11 C12 C13 118.39(15) . .
C11 C12 H12 120.8 . .
C13 C12 H12 120.8 . .
C14 C13 C12 120.41(17) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C9 121.29(16) . .
C13 C14 H14 119.4 . .
C9 C14 H14 119.4 . .
O5 C15 C16 107.00(16) . .
O5 C15 H15A 110.3 . .
C16 C15 H15A 110.3 . .
O5 C15 H15B 110.3 . .
C16 C15 H15B 110.3 . .
H15A C15 H15B 108.6 . .
C15 C16 C17 104.91(16) . .
C15 C16 H16A 110.8 . .
C17 C16 H16A 110.8 . .
C15 C16 H16B 110.8 . .
C17 C16 H16B 110.8 . .
H16A C16 H16B 108.8 . .
C16 C17 C18 103.43(17) . .
C16 C17 H17A 111.1 . .
C18 C17 H17A 111.1 . .
C16 C17 H17B 111.1 . .
C18 C17 H17B 111.1 . .
H17A C17 H17B 109.0 . .
O5 C18 C17 103.36(15) . .
O5 C18 H18A 111.1 . .
C17 C18 H18A 111.1 . .
O5 C18 H18B 111.1 . .
C17 C18 H18B 111.1 . .
H18A C18 H18B 109.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O2 2.0082(12) 2_676
Cr1 O4 2.0084(12) 2_676
Cr1 O1 2.0102(12) .
Cr1 O3 2.0157(12) .
Cr1 O5 2.2512(12) .
Cr1 Cr1 2.3079(6) 2_676
F1 C3 1.3435(19) .
F2 C4 1.350(2) .
F3 C10 1.341(2) .
F4 C11 1.350(2) .
O1 C1 1.2700(19) .
O2 C1 1.2611(18) .
O2 Cr1 2.0081(12) 2_676
O3 C8 1.2664(18) .
O4 C8 1.2607(18) .
O4 Cr1 2.0085(11) 2_676
O5 C18 1.442(2) .
O5 C15 1.442(2) .
C1 C2 1.494(2) .
C2 C3 1.392(2) .
C2 C7 1.394(2) .
C3 C4 1.383(2) .
C4 C5 1.380(3) .
C5 C6 1.389(3) .
C5 H5 0.9500 .
C6 C7 1.385(2) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.496(2) .
C9 C10 1.388(2) .
C9 C14 1.398(2) .
C10 C11 1.388(2) .
C11 C12 1.373(3) .
C12 C13 1.388(3) .
C12 H12 0.9500 .
C13 C14 1.385(2) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.511(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.516(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.522(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
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
_geom_torsion_site_symmetry_1
Cr1 O2 C1 O1 1.1(2) 2_676
Cr1 O2 C1 C2 -177.19(10) 2_676
Cr1 O1 C1 O2 -1.3(2) .
Cr1 O1 C1 C2 176.99(9) .
O2 C1 C2 C3 -15.1(2) .
O1 C1 C2 C3 166.53(15) .
O2 C1 C2 C7 162.63(14) .
O1 C1 C2 C7 -15.7(2) .
C7 C2 C3 F1 178.13(15) .
C1 C2 C3 F1 -4.1(2) .
C7 C2 C3 C4 -1.1(2) .
C1 C2 C3 C4 176.69(15) .
F1 C3 C4 F2 0.8(2) .
C2 C3 C4 F2 179.99(15) .
F1 C3 C4 C5 -178.80(16) .
C2 C3 C4 C5 0.4(3) .
F2 C4 C5 C6 -179.47(16) .
C3 C4 C5 C6 0.1(3) .
C4 C5 C6 C7 0.1(3) .
C5 C6 C7 C2 -0.7(3) .
C3 C2 C7 C6 1.2(2) .
C1 C2 C7 C6 -176.61(14) .
Cr1 O4 C8 O3 6.7(2) 2_676
Cr1 O4 C8 C9 -170.09(10) 2_676
Cr1 O3 C8 O4 -5.7(2) .
Cr1 O3 C8 C9 171.08(10) .
O4 C8 C9 C10 -16.0(2) .
O3 C8 C9 C10 167.02(15) .
O4 C8 C9 C14 157.36(16) .
O3 C8 C9 C14 -19.6(2) .
C14 C9 C10 F3 178.84(16) .
C8 C9 C10 F3 -7.7(3) .
C14 C9 C10 C11 -0.6(2) .
C8 C9 C10 C11 172.79(15) .
F3 C10 C11 F4 3.1(2) .
C9 C10 C11 F4 -177.36(15) .
F3 C10 C11 C12 -178.93(16) .
C9 C10 C11 C12 0.6(3) .
F4 C11 C12 C13 177.73(16) .
C10 C11 C12 C13 -0.2(3) .
C11 C12 C13 C14 -0.1(3) .
C12 C13 C14 C9 0.0(3) .
C10 C9 C14 C13 0.3(3) .
C8 C9 C14 C13 -173.33(16) .
C18 O5 C15 C16 -19.6(2) .
Cr1 O5 C15 C16 -170.07(13) .
O5 C15 C16 C17 -3.5(2) .
C15 C16 C17 C18 23.5(2) .
C15 O5 C18 C17 34.43(19) .
Cr1 O5 C18 C17 -174.26(12) .
C16 C17 C18 O5 -35.3(2) .
