#------------------------------------------------------------------------------
#$Date: 2022-10-28 01:51:14 +0300 (Fri, 28 Oct 2022) $
#$Revision: 278838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711575.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_7711575
loop_
_publ_author_name
'Rojales, Katherine'
'Masilamani, Tamizmani'
'Bartholome, Tyler A.'
'Martin, Caleb Daniel'
_publ_section_title
;
 Assessing the Donor Ability of Boratabenzene and 9-Borataphenanthrene
 Anions through Metal Complexes with Carbonyl Ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02795J
_journal_year                    2022
_chemical_formula_moiety         'C20 H26 B O2 Rh Si'
_chemical_formula_sum            'C20 H26 B O2 Rh Si'
_chemical_formula_weight         440.22
_chemical_name_common            'TMB-boratabenzene Rh(CO)2 complex'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-08-26 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.7830(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3967(5)
_cell_length_b                   7.7875(2)
_cell_length_c                   15.7760(4)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.08
_cell_measurement_theta_min      2.68
_cell_volume                     2056.70(10)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_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  0.0275
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32633
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_min         2.683
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0171P)²+0.9855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4560
_reflns_number_total             4882
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02795j2.cif
_cod_data_source_block           CDM428_1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7711575
_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   0.800
_shelx_estimated_absorpt_t_max   0.900
_shelxl_version_number           2013-3
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
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.24448(9) 0.35036(19) 0.40416(10) 0.0196(3) Uani 1 1 d . . . . .
O1 O 0.50239(8) 0.71968(18) 0.39187(9) 0.0495(3) Uani 1 1 d . . . . .
O2 O 0.38075(9) 0.6581(2) 0.59124(9) 0.0536(4) Uani 1 1 d . . . . .
Rh1 Rh 0.35928(2) 0.52022(2) 0.40868(2) 0.01994(4) Uani 1 1 d . . . . .
Si1 Si 0.14702(2) 0.66674(5) 0.33772(3) 0.02215(8) Uani 1 1 d . . . . .
C1 C 0.22385(8) 0.49488(16) 0.33411(9) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.26621(9) 0.49996(17) 0.26943(9) 0.0220(3) Uani 1 1 d . . . . .
C3 C 0.33679(8) 0.39576(18) 0.27854(9) 0.0234(3) Uani 1 1 d . . . . .
C4 C 0.35612(8) 0.25282(18) 0.33906(9) 0.0232(3) Uani 1 1 d . . . . .
C5 C 0.31304(8) 0.22702(17) 0.40130(9) 0.0207(3) Uani 1 1 d . . . . .
C6 C 0.24092(10) 0.6127(2) 0.18803(10) 0.0314(3) Uani 1 1 d . . . . .
H6A H 0.1849 0.6465 0.1784 0.047 Uiso 1 1 calc R U . . .
H6B H 0.2469 0.5488 0.1367 0.047 Uiso 1 1 calc R U . . .
H6C H 0.2746 0.7156 0.1964 0.047 Uiso 1 1 calc R U . . .
C7 C 0.38746(10) 0.4251(2) 0.21536(11) 0.0345(4) Uani 1 1 d . . . . .
H7A H 0.3696 0.3482 0.1646 0.052 Uiso 1 1 calc R U . . .
H7B H 0.4436 0.4015 0.2455 0.052 Uiso 1 1 calc R U . . .
H7C H 0.3819 0.5446 0.1952 0.052 Uiso 1 1 calc R U . . .
C8 C 0.42210(10) 0.1301(2) 0.33300(12) 0.0369(4) Uani 1 1 d . . . . .
H8A H 0.4354 0.0551 0.3849 0.055 Uiso 1 1 calc R U . . .
H8B H 0.4695 0.1957 0.3306 0.055 Uiso 1 1 calc R U . . .
H8C H 0.4040 0.0601 0.2796 0.055 Uiso 1 1 calc R U . . .
C9 C 0.33536(9) 0.07787(18) 0.46474(10) 0.0272(3) Uani 1 1 d . . . . .
H9A H 0.3291 -0.0300 0.4316 0.041 Uiso 1 1 calc R U . . .
H9B H 0.3004 0.0769 0.5041 0.041 Uiso 1 1 calc R U . . .
H9C H 0.3910 0.0901 0.4996 0.041 Uiso 1 1 calc R U . . .
C10 C 0.19313(9) 0.31622(17) 0.47152(9) 0.0229(3) Uani 1 1 d . . . . .
C11 C 0.22014(11) 0.3385(2) 0.56295(10) 0.0321(3) Uani 1 1 d . . . . .
H11 H 0.2732 0.3773 0.5884 0.038 Uiso 1 1 calc R U . . .
C12 C 0.17084(13) 0.3048(2) 0.61750(12) 0.0442(5) Uani 1 1 d . . . . .
H12 H 0.1902 0.3222 0.6793 0.053 Uiso 1 1 calc R U . . .
C13 C 0.09404(14) 0.2463(3) 0.58189(14) 0.0510(5) Uani 1 1 d . . . . .
H13 H 0.0604 0.2239 0.6191 0.061 Uiso 1 1 calc R U . . .
C14 C 0.06595(12) 0.2203(2) 0.49210(14) 0.0453(4) Uani 1 1 d . . . . .
H14 H 0.0132 0.1789 0.4674 0.054 Uiso 1 1 calc R U . . .
C15 C 0.11536(10) 0.2552(2) 0.43821(11) 0.0304(3) Uani 1 1 d . . . . .
H15 H 0.0955 0.2367 0.3766 0.036 Uiso 1 1 calc R U . . .
C16 C 0.14314(10) 0.7124(2) 0.45286(11) 0.0342(3) Uani 1 1 d . . . . .
H16A H 0.1124 0.8176 0.4535 0.051 Uiso 1 1 calc R U . . .
H16B H 0.1975 0.7273 0.4909 0.051 Uiso 1 1 calc R U . . .
H16C H 0.1174 0.6162 0.4745 0.051 Uiso 1 1 calc R U . . .
C17 C 0.16958(11) 0.8797(2) 0.29373(12) 0.0362(4) Uani 1 1 d . . . . .
H17A H 0.1491 0.9724 0.3235 0.054 Uiso 1 1 calc R U . . .
H17B H 0.1439 0.8853 0.2303 0.054 Uiso 1 1 calc R U . . .
H17C H 0.2275 0.8924 0.3044 0.054 Uiso 1 1 calc R U . . .
C18 C 0.04640(9) 0.5947(2) 0.26992(12) 0.0348(4) Uani 1 1 d . . . . .
H18A H 0.0290 0.4954 0.2981 0.052 Uiso 1 1 calc R U . . .
H18B H 0.0496 0.5626 0.2109 0.052 Uiso 1 1 calc R U . . .
H18C H 0.0079 0.6885 0.2653 0.052 Uiso 1 1 calc R U . . .
C19 C 0.44888(9) 0.6436(2) 0.39925(10) 0.0299(3) Uani 1 1 d . . . . .
C20 C 0.37043(9) 0.6044(2) 0.52158(11) 0.0328(3) 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'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 '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
C5 B1 C1 117.56(12) . . ?
C5 B1 C10 119.77(12) . . ?
C1 B1 C10 122.43(12) . . ?
C5 B1 Rh1 72.40(8) . . ?
C1 B1 Rh1 69.35(7) . . ?
C10 B1 Rh1 133.96(10) . . ?
C20 Rh1 C19 91.32(7) . . ?
C20 Rh1 C3 173.05(6) . . ?
C19 Rh1 C3 95.30(6) . . ?
C20 Rh1 C1 109.89(6) . . ?
C19 Rh1 C1 138.64(6) . . ?
C3 Rh1 C1 66.14(5) . . ?
C20 Rh1 C4 138.12(6) . . ?
C19 Rh1 C4 109.41(6) . . ?
C3 Rh1 C4 36.84(5) . . ?
C1 Rh1 C4 78.32(5) . . ?
C20 Rh1 C2 141.67(6) . . ?
C19 Rh1 C2 109.68(6) . . ?
C3 Rh1 C2 36.80(5) . . ?
C1 Rh1 C2 35.04(5) . . ?
C4 Rh1 C2 65.24(5) . . ?
C20 Rh1 B1 95.32(6) . . ?
C19 Rh1 B1 173.35(6) . . ?
C3 Rh1 B1 78.06(5) . . ?
C1 Rh1 B1 38.33(5) . . ?
C4 Rh1 B1 65.19(5) . . ?
C2 Rh1 B1 64.92(5) . . ?
C20 Rh1 C5 109.07(6) . . ?
C19 Rh1 C5 139.12(6) . . ?
C3 Rh1 C5 64.35(5) . . ?
C1 Rh1 C5 67.59(5) . . ?
C4 Rh1 C5 34.23(5) . . ?
C2 Rh1 C5 75.87(5) . . ?
B1 Rh1 C5 37.51(5) . . ?
C16 Si1 C18 109.68(8) . . ?
C16 Si1 C17 104.90(8) . . ?
C18 Si1 C17 108.06(8) . . ?
C16 Si1 C1 111.96(7) . . ?
C18 Si1 C1 109.11(7) . . ?
C17 Si1 C1 112.98(7) . . ?
C2 C1 B1 118.07(12) . . ?
C2 C1 Si1 120.70(10) . . ?
B1 C1 Si1 121.18(10) . . ?
C2 C1 Rh1 73.07(8) . . ?
B1 C1 Rh1 72.32(7) . . ?
Si1 C1 Rh1 123.05(6) . . ?
C1 C2 C3 120.55(12) . . ?
C1 C2 C6 122.62(13) . . ?
C3 C2 C6 116.83(13) . . ?
C1 C2 Rh1 71.89(8) . . ?
C3 C2 Rh1 66.09(7) . . ?
C6 C2 Rh1 135.91(10) . . ?
C4 C3 C2 122.45(12) . . ?
C4 C3 C7 118.54(13) . . ?
C2 C3 C7 118.66(13) . . ?
C4 C3 Rh1 76.89(8) . . ?
C2 C3 Rh1 77.11(8) . . ?
C7 C3 Rh1 123.87(11) . . ?
C5 C4 C3 120.01(12) . . ?
C5 C4 C8 120.77(13) . . ?
C3 C4 C8 119.20(13) . . ?
C5 C4 Rh1 75.43(8) . . ?
C3 C4 Rh1 66.27(7) . . ?
C8 C4 Rh1 131.81(11) . . ?
C4 C5 C9 118.89(12) . . ?
C4 C5 B1 119.76(12) . . ?
C9 C5 B1 121.35(12) . . ?
C4 C5 Rh1 70.34(8) . . ?
C9 C5 Rh1 132.23(9) . . ?
B1 C5 Rh1 70.09(7) . . ?
C15 C10 C11 116.70(14) . . ?
C15 C10 B1 118.05(13) . . ?
C11 C10 B1 125.24(13) . . ?
C12 C11 C10 121.44(17) . . ?
C13 C12 C11 120.07(17) . . ?
C12 C13 C14 119.97(16) . . ?
C13 C14 C15 119.55(18) . . ?
C14 C15 C10 122.26(16) . . ?
O1 C19 Rh1 178.59(15) . . ?
O2 C20 Rh1 176.92(15) . . ?
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
B1 C5 1.542(2) . ?
B1 C1 1.549(2) . ?
B1 C10 1.586(2) . ?
B1 Rh1 2.3803(15) . ?
O1 C19 1.1358(19) . ?
O2 C20 1.144(2) . ?
Rh1 C20 1.8579(16) . ?
Rh1 C19 1.8711(16) . ?
Rh1 C3 2.2070(14) . ?
Rh1 C1 2.3379(13) . ?
Rh1 C4 2.3480(13) . ?
Rh1 C2 2.3533(14) . ?
Rh1 C5 2.4132(13) . ?
Si1 C16 1.8700(16) . ?
Si1 C18 1.8721(16) . ?
Si1 C17 1.8799(16) . ?
Si1 C1 1.9033(14) . ?
C1 C2 1.412(2) . ?
C2 C3 1.446(2) . ?
C2 C6 1.5186(19) . ?
C3 C4 1.445(2) . ?
C3 C7 1.517(2) . ?
C4 C5 1.402(2) . ?
C4 C8 1.517(2) . ?
C5 C9 1.5133(19) . ?
C10 C15 1.395(2) . ?
C10 C11 1.401(2) . ?
C11 C12 1.395(2) . ?
C12 C13 1.378(3) . ?
C13 C14 1.382(3) . ?
C14 C15 1.390(2) . ?
