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#$Date: 2025-08-20 15:05:43 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/88/4068815.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_4068815
loop_
_publ_author_name
'Duan, Haifeng'
'Sengupta, Sujata'
'Petersen, Jeffrey L.'
'Shi, Xiaodong'
_publ_section_title
;
 Synthesis and Characterization of NH-triazole-Bound Rhodium(I) Complexes:
 Substituted-Group-Controlled Regioselective Coordination
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2352
_journal_paper_doi               10.1021/om8011163
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C48 H48 N6 Rh2'
_chemical_formula_weight         914.74
_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                 101.3710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7831(6)
_cell_length_b                   11.0266(6)
_cell_length_c                   30.0545(16)
_cell_measurement_reflns_used    6915
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.30
_cell_volume                     4153.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            28481
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   face-indexed
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.613
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0524P)²+3.2246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                6755
_reflns_number_total             9419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8011163_si_002.cif
_cod_data_source_block           1a
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4068815
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
Rh1 Rh 0.81829(2) 0.17991(3) 0.046208(11) 0.04373(10) Uani 1 1 d .
Rh2 Rh 0.73606(2) -0.08803(3) 0.076780(11) 0.04285(10) Uani 1 1 d .
N1 N 0.7011(2) 0.1764(3) 0.08431(13) 0.0488(8) Uani 1 1 d .
N2 N 0.6743(2) 0.0721(3) 0.10116(13) 0.0491(8) Uani 1 1 d .
N3 N 0.6475(3) 0.2698(3) 0.09644(14) 0.0547(9) Uani 1 1 d .
N4 N 0.8879(2) -0.0298(3) 0.10662(12) 0.0480(8) Uani 1 1 d .
N5 N 0.9171(2) 0.0834(3) 0.09864(12) 0.0467(8) Uani 1 1 d .
N6 N 0.9634(3) -0.0872(3) 0.13573(12) 0.0521(8) Uani 1 1 d .
C1 C 0.5833(3) 0.2236(4) 0.12275(15) 0.0519(10) Uani 1 1 d .
C2 C 0.5987(3) 0.1000(4) 0.12602(15) 0.0498(10) Uani 1 1 d .
C3 C 0.5105(3) 0.3073(4) 0.14119(18) 0.0602(12) Uani 1 1 d .
C4 C 0.4693(4) 0.4071(5) 0.1163(2) 0.0816(17) Uani 1 1 d .
H4 H 0.4874 0.4205 0.0882 0.098 Uiso 1 1 calc R
C5 C 0.4019(5) 0.4878(6) 0.1315(3) 0.112(3) Uani 1 1 d .
H5 H 0.3738 0.5541 0.1141 0.134 Uiso 1 1 calc R
C6 C 0.3772(6) 0.4663(7) 0.1746(3) 0.123(3) Uani 1 1 d .
H6 H 0.3331 0.5198 0.1861 0.148 Uiso 1 1 calc R
C7 C 0.4177(6) 0.3675(8) 0.1992(3) 0.107(2) Uani 1 1 d .
H7 H 0.4005 0.3541 0.2274 0.129 Uiso 1 1 calc R
C8 C 0.4840(4) 0.2866(6) 0.1829(2) 0.0817(16) Uani 1 1 d .
H8 H 0.5104 0.2189 0.1999 0.098 Uiso 1 1 calc R
C9 C 0.5461(3) 0.0051(4) 0.14877(16) 0.0576(11) Uani 1 1 d .
C10 C 0.4400(4) 0.0085(5) 0.14439(18) 0.0698(14) Uani 1 1 d .
H10A H 0.4009 0.0696 0.1273 0.084 Uiso 1 1 calc R
H10B H 0.4054 -0.0501 0.1584 0.084 Uiso 1 1 calc R
C11 C 0.6152(4) -0.0882(5) 0.17615(17) 0.0651(13) Uani 1 1 d .
C12 C 0.5719(6) -0.2001(6) 0.1849(2) 0.0935(19) Uani 1 1 d .
H12 H 0.5009 -0.2172 0.1724 0.112 Uiso 1 1 calc R
C13 C 0.6331(8) -0.2855(8) 0.2117(3) 0.130(3) Uani 1 1 d .
H13 H 0.6033 -0.3587 0.2182 0.155 Uiso 1 1 calc R
C14 C 0.7389(9) -0.2607(9) 0.2286(3) 0.141(4) Uani 1 1 d .
H14 H 0.7815 -0.3192 0.2456 0.169 Uiso 1 1 calc R
C15 C 0.7820(6) -0.1520(8) 0.2208(3) 0.117(3) Uani 1 1 d .
H15 H 0.8528 -0.1349 0.2336 0.141 Uiso 1 1 calc R
C16 C 0.7205(5) -0.0676(6) 0.1940(2) 0.0856(17) Uani 1 1 d .
H16 H 0.7513 0.0053 0.1878 0.103 Uiso 1 1 calc R
C17 C 0.9007(4) 0.1173(5) -0.00347(19) 0.0678(14) Uani 1 1 d .
H17 H 0.9440 0.0449 0.0059 0.081 Uiso 1 1 calc R
C18 C 0.9485(3) 0.2222(5) 0.01383(17) 0.0618(12) Uani 1 1 d .
H18 H 1.0191 0.2112 0.0331 0.074 Uiso 1 1 calc R
C19 C 0.9334(4) 0.3420(5) -0.0107(2) 0.0788(16) Uani 1 1 d .
H19A H 0.9241 0.3274 -0.0431 0.095 Uiso 1 1 calc R
H19B H 0.9975 0.3902 -0.0016 0.095 Uiso 1 1 calc R
C20 C 0.8387(5) 0.4134(5) -0.0015(3) 0.0882(18) Uani 1 1 d .
H20A H 0.8633 0.4701 0.0230 0.106 Uiso 1 1 calc R
H20B H 0.8089 0.4602 -0.0283 0.106 Uiso 1 1 calc R
C21 C 0.7522(3) 0.3355(4) 0.01097(18) 0.0623(12) Uani 1 1 d .
H21 H 0.7031 0.3799 0.0263 0.075 Uiso 1 1 calc R
C22 C 0.7070(3) 0.2347(5) -0.01282(17) 0.0623(12) Uani 1 1 d .
H22 H 0.6322 0.2209 -0.0110 0.075 Uiso 1 1 calc R
C23 C 0.7363(5) 0.1908(6) -0.0563(2) 0.0898(18) Uani 1 1 d .
H23A H 0.6747 0.1513 -0.0746 0.108 Uiso 1 1 calc R
H23B H 0.7542 0.2602 -0.0732 0.108 Uiso 1 1 calc R
C24 C 0.8282(6) 0.1041(6) -0.0487(2) 0.0933(19) Uani 1 1 d .
H24A H 0.8006 0.0219 -0.0515 0.112 Uiso 1 1 calc R
H24B H 0.8694 0.1162 -0.0722 0.112 Uiso 1 1 calc R
C25 C 1.0453(3) -0.0068(4) 0.14789(14) 0.0490(9) Uani 1 1 d .
C26 C 1.0165(3) 0.1015(4) 0.12444(14) 0.0475(9) Uani 1 1 d .
C27 C 1.1446(3) -0.0434(4) 0.18057(15) 0.0529(10) Uani 1 1 d .
C28 C 1.1810(4) -0.1612(5) 0.18069(17) 0.0632(12) Uani 1 1 d .
H28 H 1.1438 -0.2184 0.1610 0.076 Uiso 1 1 calc R
C29 C 1.2756(5) -0.1937(6) 0.2112(2) 0.0825(18) Uani 1 1 d .
H29 H 1.3007 -0.2729 0.2115 0.099 Uiso 1 1 calc R
C30 C 1.3306(4) -0.1103(7) 0.24030(18) 0.0803(18) Uani 1 1 d .
H30 H 1.3925 -0.1320 0.2606 0.096 Uiso 1 1 calc R
C31 C 1.2930(4) 0.0049(6) 0.23908(18) 0.0797(16) Uani 1 1 d .
H31 H 1.3304 0.0619 0.2589 0.096 Uiso 1 1 calc R
C32 C 1.2025(4) 0.0404(5) 0.20987(16) 0.0681(13) Uani 1 1 d .
H32 H 1.1797 0.1205 0.2096 0.082 Uiso 1 1 calc R
C33 C 1.0742(3) 0.2175(4) 0.12579(15) 0.0533(10) Uani 1 1 d .
C34 C 1.1747(4) 0.2179(5) 0.11977(18) 0.0723(14) Uani 1 1 d .
H34A H 1.2136 0.2898 0.1229 0.087 Uiso 1 1 calc R
H34B H 1.2060 0.1464 0.1124 0.087 Uiso 1 1 calc R
C35 C 1.0204(4) 0.3267(4) 0.13737(17) 0.0603(12) Uani 1 1 d .
C36 C 0.9396(4) 0.3206(5) 0.1619(2) 0.0761(15) Uani 1 1 d .
H36 H 0.9152 0.2449 0.1690 0.091 Uiso 1 1 calc R
C37 C 0.8935(5) 0.4246(6) 0.1765(3) 0.100(2) Uani 1 1 d .
H37 H 0.8392 0.4174 0.1928 0.120 Uiso 1 1 calc R
C38 C 0.9281(7) 0.5367(7) 0.1667(3) 0.115(3) Uani 1 1 d .
H38 H 0.9012 0.6062 0.1779 0.138 Uiso 1 1 calc R
C39 C 1.0056(6) 0.5451(6) 0.1393(3) 0.106(2) Uani 1 1 d .
H39 H 1.0259 0.6211 0.1306 0.128 Uiso 1 1 calc R
C40 C 1.0524(5) 0.4423(5) 0.1250(2) 0.0801(16) Uani 1 1 d .
H40 H 1.1043 0.4496 0.1074 0.096 Uiso 1 1 calc R
C41 C 0.7860(4) -0.2704(4) 0.07798(19) 0.0622(12) Uani 1 1 d .
H41 H 0.8535 -0.2854 0.0992 0.075 Uiso 1 1 calc R
C42 C 0.7992(4) -0.2190(5) 0.03721(19) 0.0651(13) Uani 1 1 d .
H42 H 0.8737 -0.2052 0.0349 0.078 Uiso 1 1 calc R
C43 C 0.7249(5) -0.2463(6) -0.00758(19) 0.0890(18) Uani 1 1 d .
H43A H 0.7649 -0.2428 -0.0318 0.107 Uiso 1 1 calc R
H43B H 0.6973 -0.3280 -0.0067 0.107 Uiso 1 1 calc R
C44 C 0.6331(5) -0.1591(6) -0.0178(2) 0.0917(19) Uani 1 1 d .
H44A H 0.6518 -0.0937 -0.0364 0.110 Uiso 1 1 calc R
H44B H 0.5717 -0.2007 -0.0353 0.110 Uiso 1 1 calc R
C45 C 0.6031(3) -0.1060(5) 0.02391(19) 0.0666(13) Uani 1 1 d .
H45 H 0.5612 -0.0313 0.0179 0.080 Uiso 1 1 calc R
C46 C 0.5815(3) -0.1701(4) 0.05993(19) 0.0629(13) Uani 1 1 d .
H46 H 0.5277 -0.1329 0.0747 0.075 Uiso 1 1 calc R
C47 C 0.5874(4) -0.3066(5) 0.0637(2) 0.0738(15) Uani 1 1 d .
H47A H 0.5672 -0.3416 0.0336 0.089 Uiso 1 1 calc R
H47B H 0.5366 -0.3344 0.0815 0.089 Uiso 1 1 calc R
C48 C 0.6977(4) -0.3511(5) 0.0854(2) 0.0822(16) Uani 1 1 d .
H48A H 0.7013 -0.3595 0.1178 0.099 Uiso 1 1 calc R
H48B H 0.7083 -0.4309 0.0735 0.099 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'
N N 0.0061 0.0033 '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
N1 Rh1 C21 91.80(16)
N1 Rh1 N5 88.23(13)
C21 Rh1 N5 155.75(18)
N1 Rh1 C17 155.40(18)
C21 Rh1 C17 96.8(2)
N5 Rh1 C17 93.14(17)
N1 Rh1 C22 91.66(16)
C21 Rh1 C22 38.18(19)
N5 Rh1 C22 166.07(17)
C17 Rh1 C22 81.2(2)
N1 Rh1 C18 167.08(18)
C21 Rh1 C18 82.19(18)
N5 Rh1 C18 92.59(15)
C17 Rh1 C18 37.45(19)
C22 Rh1 C18 90.63(18)
N4 Rh2 C45 155.24(19)
N4 Rh2 C41 91.92(16)
C45 Rh2 C41 96.9(2)
N4 Rh2 N2 88.48(13)
C45 Rh2 N2 92.25(17)
C41 Rh2 N2 156.87(18)
N4 Rh2 C42 91.49(16)
C45 Rh2 C42 81.5(2)
C41 Rh2 C42 38.31(19)
N2 Rh2 C42 164.82(18)
N4 Rh2 C46 167.10(18)
C45 Rh2 C46 37.6(2)
C41 Rh2 C46 82.12(18)
N2 Rh2 C46 92.55(15)
C42 Rh2 C46 90.85(18)
N3 N1 N2 112.4(3)
N3 N1 Rh1 127.6(3)
N2 N1 Rh1 120.0(2)
N1 N2 C2 106.1(3)
N1 N2 Rh2 116.5(2)
C2 N2 Rh2 136.6(3)
N1 N3 C1 106.0(3)
N6 N4 N5 111.7(3)
N6 N4 Rh2 129.4(3)
N5 N4 Rh2 118.8(3)
N4 N5 C26 107.2(3)
N4 N5 Rh1 117.3(2)
C26 N5 Rh1 134.8(3)
N4 N6 C25 106.7(3)
N3 C1 C2 108.7(4)
N3 C1 C3 118.7(4)
C2 C1 C3 132.5(4)
N2 C2 C1 106.9(4)
N2 C2 C9 121.8(4)
C1 C2 C9 131.3(4)
C4 C3 C8 119.4(5)
C4 C3 C1 119.5(5)
C8 C3 C1 121.2(5)
C3 C4 C5 122.1(6)
C4 C5 C6 117.7(7)
C7 C6 C5 120.3(6)
C6 C7 C8 121.1(7)
C3 C8 C7 119.4(6)
C10 C9 C2 118.6(5)
C10 C9 C11 123.5(5)
C2 C9 C11 117.9(4)
C16 C11 C12 118.0(6)
C16 C11 C9 122.2(5)
C12 C11 C9 119.9(5)
C13 C12 C11 120.8(7)
C14 C13 C12 118.9(8)
C15 C14 C13 121.0(8)
C14 C15 C16 119.6(8)
C11 C16 C15 121.6(7)
C18 C17 C24 125.5(5)
C18 C17 Rh1 72.6(3)
C24 C17 Rh1 111.7(3)
C17 C18 C19 123.6(5)
C17 C18 Rh1 70.0(2)
C19 C18 Rh1 112.2(3)
C18 C19 C20 113.4(4)
C21 C20 C19 113.7(4)
C22 C21 C20 125.6(5)
C22 C21 Rh1 72.0(3)
C20 C21 Rh1 110.4(3)
C21 C22 C23 123.7(5)
C21 C22 Rh1 69.8(3)
C23 C22 Rh1 113.1(3)
C24 C23 C22 113.2(5)
C17 C24 C23 113.9(5)
N6 C25 C26 107.9(3)
N6 C25 C27 120.4(4)
C26 C25 C27 131.6(4)
N5 C26 C25 106.5(3)
N5 C26 C33 123.2(4)
C25 C26 C33 130.3(4)
C28 C27 C32 119.3(4)
C28 C27 C25 119.8(4)
C32 C27 C25 120.9(4)
C27 C28 C29 119.1(5)
C30 C29 C28 120.8(6)
C31 C30 C29 118.6(5)
C30 C31 C32 122.4(6)
C31 C32 C27 119.8(6)
C34 C33 C35 122.7(4)
C34 C33 C26 119.4(5)
C35 C33 C26 117.7(4)
C36 C35 C40 118.1(5)
C36 C35 C33 121.5(4)
C40 C35 C33 120.4(5)
C35 C36 C37 122.1(6)
C38 C37 C36 120.1(7)
C37 C38 C39 118.7(7)
C40 C39 C38 121.5(7)
C39 C40 C35 119.3(6)
C42 C41 C48 127.2(5)
C42 C41 Rh2 71.7(3)
C48 C41 Rh2 109.7(3)
C41 C42 C43 122.5(5)
C41 C42 Rh2 70.0(3)
C43 C42 Rh2 113.0(3)
C44 C43 C42 112.5(5)
C45 C44 C43 113.3(5)
C46 C45 C44 125.9(5)
C46 C45 Rh2 73.0(3)
C44 C45 Rh2 111.6(3)
C45 C46 C47 124.1(5)
C45 C46 Rh2 69.4(2)
C47 C46 Rh2 111.9(3)
C46 C47 C48 112.5(4)
C41 C48 C47 114.2(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Rh1 N1 2.057(3)
Rh1 C21 2.104(4)
Rh1 N5 2.104(3)
Rh1 C17 2.106(4)
Rh1 C22 2.131(5)
Rh1 C18 2.138(4)
Rh2 N4 2.072(3)
Rh2 C45 2.095(4)
Rh2 C41 2.108(5)
Rh2 N2 2.123(3)
Rh2 C42 2.129(4)
Rh2 C46 2.141(4)
N1 N3 1.328(4)
N1 N2 1.329(5)
N2 C2 1.367(5)
N3 C1 1.347(5)
N4 N6 1.328(5)
N4 N5 1.338(5)
N5 C26 1.367(5)
N6 C25 1.365(5)
C1 C2 1.377(6)
C1 C3 1.494(6)
C2 C9 1.483(6)
C3 C4 1.376(7)
C3 C8 1.381(7)
C4 C5 1.378(7)
C5 C6 1.410(11)
C6 C7 1.360(11)
C7 C8 1.384(8)
C9 C10 1.336(6)
C9 C11 1.493(7)
C11 C16 1.367(7)
C11 C12 1.398(8)
C12 C13 1.378(10)
C13 C14 1.375(12)
C14 C15 1.358(12)
C15 C16 1.373(9)
C17 C18 1.363(7)
C17 C24 1.492(8)
C18 C19 1.506(7)
C19 C20 1.514(7)
C20 C21 1.505(7)
C21 C22 1.385(7)
C22 C23 1.508(8)
C23 C24 1.498(9)
C25 C26 1.399(6)
C25 C27 1.500(6)
C26 C33 1.473(6)
C27 C28 1.379(6)
C27 C32 1.385(7)
C28 C29 1.413(7)
C29 C30 1.364(9)
C30 C31 1.356(9)
C31 C32 1.365(7)
C33 C34 1.332(6)
C33 C35 1.463(7)
C35 C36 1.385(7)
C35 C40 1.411(7)
C36 C37 1.398(8)
C37 C38 1.364(10)
C38 C39 1.411(10)
C39 C40 1.389(9)
C41 C42 1.390(7)
C41 C48 1.489(7)
C42 C43 1.517(8)
C43 C44 1.501(9)
C44 C45 1.501(8)
C45 C46 1.366(7)
C46 C47 1.510(7)
C47 C48 1.514(7)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139101096
