#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/51/1515167.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_1515167
loop_
_publ_author_name
'Siu, Fung-Ming'
'Lin, Iris Wing-Shan'
'Yan, Kun'
'Lok, Chun-Nam'
'Low, Kam-Hung'
'Leung, Thomas Yun-Chung'
'Lam, Tin-Lun'
'Che, Chi-Ming'
_publ_section_title
;
 Anticancer dirhodium(ii,ii) carboxylates as potent inhibitors of
 ubiquitin-proteasome system
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              1785
_journal_paper_doi               10.1039/c2sc00620k
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C32 H60 N4 O6 Rh2'
_chemical_formula_sum            'C32 H60 N4 O6 Rh2'
_chemical_formula_weight         802.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.327(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9865(4)
_cell_length_b                   19.2728(11)
_cell_length_c                   14.2390(8)
_cell_measurement_reflns_used    118
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      3
_cell_volume                     1865.64(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19337
_diffrn_reflns_theta_full        66.20
_diffrn_reflns_theta_max         66.20
_diffrn_reflns_theta_min         3.93
_exptl_absorpt_coefficient_mu    7.508
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.240
_refine_diff_density_min         -1.704
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3193
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0964P)²+7.9609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                3086
_reflns_number_total             3193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc00620k.txt
_cod_data_source_block           iris8
_cod_original_sg_symbol_H-M      'P 21/C'
_cod_database_code               1515167
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.14528(5) 0.46888(2) 0.98859(3) 0.0316(2) Uani 1 1 d . . .
N1 N -0.0308(7) 0.4345(2) 0.8662(3) 0.0350(10) Uani 1 1 d . . .
N2 N -0.0623(7) 0.6061(2) 0.9305(3) 0.0368(11) Uani 1 1 d . . .
O1 O 0.3136(6) 0.5111(2) 1.1151(3) 0.0381(9) Uani 1 1 d . . .
O2 O 0.2188(6) 0.5513(2) 0.9102(3) 0.0405(9) Uani 1 1 d . . .
O3 O 0.4255(6) 0.4139(2) 0.9676(3) 0.0394(9) Uani 1 1 d D . .
C1 C -0.2154(10) 0.4508(3) 0.8385(5) 0.0436(14) Uani 1 1 d . . .
C3 C -0.1458(13) 0.3886(5) 0.7089(6) 0.069(2) Uani 1 1 d . A .
H3A H -0.1190 0.4155 0.6540 0.083 Uiso 1 1 calc R . .
H3B H -0.1752 0.3401 0.6877 0.083 Uiso 1 1 calc R . .
C4 C 0.0321(13) 0.3910(5) 0.7940(6) 0.067(2) Uani 1 1 d . . .
H4A H 0.0676 0.3438 0.8197 0.080 Uiso 1 1 calc R . .
H4B H 0.1468 0.4118 0.7747 0.080 Uiso 1 1 calc R . .
C2 C -0.3180(14) 0.4197(5) 0.7416(7) 0.079(3) Uani 1 1 d D . .
H2A H -0.28(3) 0.461(6) 0.709(12) 0.04(3) Uiso 0.409(10) 1 d PD A 1
C5A C -0.500(3) 0.4068(13) 0.7047(14) 0.069(3) Uani 0.409(10) 1 d PDU A 1
H5A1 H -0.5741 0.4319 0.7458 0.083 Uiso 0.409(10) 1 calc PR A 1
H5A2 H -0.5173 0.3568 0.7163 0.083 Uiso 0.409(10) 1 calc PR A 1
C6A C -0.614(5) 0.4201(19) 0.600(2) 0.096(5) Uani 0.409(10) 1 d PDU A 1
H6A1 H -0.6766 0.3746 0.5815 0.115 Uiso 0.409(10) 1 calc PR A 1
H6A2 H -0.5067 0.4232 0.5656 0.115 Uiso 0.409(10) 1 calc PR A 1
C7A C -0.768(4) 0.4715(12) 0.5439(17) 0.093(4) Uani 0.409(10) 1 d PDU A 1
H7A1 H -0.8440 0.4915 0.5880 0.112 Uiso 0.409(10) 1 calc PR A 1
H7A2 H -0.6991 0.5101 0.5193 0.112 Uiso 0.409(10) 1 calc PR A 1
C8A C -0.908(6) 0.436(2) 0.460(2) 0.129(7) Uani 0.409(10) 1 d PDU A 1
H8A1 H -0.8319 0.4142 0.4179 0.193 Uiso 0.409(10) 1 calc PR A 1
H8A2 H -0.9963 0.4711 0.4225 0.193 Uiso 0.409(10) 1 calc PR A 1
H8A3 H -0.9848 0.4012 0.4842 0.193 Uiso 0.409(10) 1 calc PR A 1
H2B H -0.383(17) 0.377(4) 0.762(8) 0.04(3) Uiso 0.591(10) 1 d PD A 2
C5B C -0.473(2) 0.4638(8) 0.6822(11) 0.069(3) Uani 0.591(10) 1 d PDU A 2
H5B1 H -0.4145 0.5091 0.6716 0.083 Uiso 0.591(10) 1 calc PR A 2
H5B2 H -0.5757 0.4724 0.7183 0.083 Uiso 0.591(10) 1 calc PR A 2
C6B C -0.570(3) 0.4318(13) 0.5830(14) 0.096(5) Uani 0.591(10) 1 d PDU A 2
H6B1 H -0.6461 0.4686 0.5421 0.115 Uiso 0.591(10) 1 calc PR A 2
H6B2 H -0.4648 0.4166 0.5515 0.115 Uiso 0.591(10) 1 calc PR A 2
C7B C -0.705(3) 0.3714(10) 0.5853(11) 0.093(4) Uani 0.591(10) 1 d PDU A 2
H7B1 H -0.7940 0.3821 0.6281 0.112 Uiso 0.591(10) 1 calc PR A 2
H7B2 H -0.6262 0.3299 0.6111 0.112 Uiso 0.591(10) 1 calc PR A 2
C8B C -0.826(4) 0.3566(15) 0.4820(14) 0.129(7) Uani 0.591(10) 1 d PDU A 2
H8B1 H -0.8801 0.4001 0.4516 0.193 Uiso 0.591(10) 1 calc PR A 2
H8B2 H -0.9334 0.3246 0.4849 0.193 Uiso 0.591(10) 1 calc PR A 2
H8B3 H -0.7406 0.3355 0.4439 0.193 Uiso 0.591(10) 1 calc PR A 2
C9 C 0.0925(10) 0.6009(3) 0.8946(5) 0.0418(14) Uani 1 1 d . . .
C10 C 0.1156(16) 0.6610(5) 0.8310(8) 0.083(3) Uani 1 1 d . . .
H10 H 0.2068 0.6911 0.8784 0.100 Uiso 1 1 calc R . .
C11 C -0.0717(13) 0.6995(5) 0.8219(7) 0.075(3) Uani 1 1 d . . .
H11A H -0.1554 0.6943 0.7560 0.091 Uiso 1 1 calc R . .
H11B H -0.0455 0.7495 0.8348 0.091 Uiso 1 1 calc R . .
C12 C -0.1740(12) 0.6683(4) 0.8964(6) 0.060(2) Uani 1 1 d . . .
H12A H -0.1709 0.7011 0.9502 0.072 Uiso 1 1 calc R . .
H12B H -0.3126 0.6567 0.8663 0.072 Uiso 1 1 calc R . .
C13 C 0.2306(18) 0.6498(7) 0.7618(8) 0.104(4) Uani 1 1 d . . .
H13A H 0.1648 0.6126 0.7182 0.125 Uiso 1 1 calc R . .
H13B H 0.3585 0.6308 0.7973 0.125 Uiso 1 1 calc R . .
C14 C 0.2759(19) 0.7072(5) 0.6985(8) 0.092(3) Uani 1 1 d U . .
H14A H 0.1486 0.7266 0.6628 0.111 Uiso 1 1 calc R . .
H14B H 0.3436 0.7444 0.7417 0.111 Uiso 1 1 calc R . .
C15 C 0.388(3) 0.6940(9) 0.6310(11) 0.149(6) Uani 1 1 d U . .
H15A H 0.3203 0.6572 0.5871 0.178 Uiso 1 1 calc R . .
H15B H 0.5156 0.6745 0.6663 0.178 Uiso 1 1 calc R . .
C16 C 0.430(3) 0.7513(7) 0.5712(9) 0.133(6) Uani 1 1 d U . .
H16A H 0.3770 0.7405 0.5029 0.200 Uiso 1 1 calc R . .
H16B H 0.5729 0.7580 0.5827 0.200 Uiso 1 1 calc R . .
H16C H 0.3692 0.7940 0.5879 0.200 Uiso 1 1 calc R . .
H31 H 0.443(12) 0.444(3) 0.919(4) 0.06(2) Uiso 1 1 d D . .
H32 H 0.508(11) 0.431(4) 1.024(4) 0.07(3) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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
N1 Rh1 N2 93.5(2) . 3_567
N1 Rh1 O2 87.94(19) . .
N2 Rh1 O2 175.65(17) 3_567 .
N1 Rh1 O1 175.60(17) . .
N2 Rh1 O1 87.98(19) 3_567 .
O2 Rh1 O1 90.33(18) . .
N1 Rh1 O3 96.02(17) . .
N2 Rh1 O3 96.31(17) 3_567 .
O2 Rh1 O3 87.63(15) . .
O1 Rh1 O3 87.95(16) . .
N1 Rh1 Rh1 85.16(13) . 3_567
N2 Rh1 Rh1 85.33(14) 3_567 3_567
O2 Rh1 Rh1 90.69(11) . 3_567
O1 Rh1 Rh1 90.81(11) . 3_567
O3 Rh1 Rh1 177.91(10) . 3_567
C1 N1 C4 111.2(5) . .
C1 N1 Rh1 123.6(4) . .
C4 N1 Rh1 125.1(4) . .
C9 N2 C12 111.3(5) . .
C9 N2 Rh1 122.9(4) . 3_567
C12 N2 Rh1 125.5(4) . 3_567
C1 O1 Rh1 114.0(4) 3_567 .
C9 O2 Rh1 114.7(3) . .
O1 C1 N1 126.3(6) 3_567 .
O1 C1 C2 119.6(6) 3_567 .
N1 C1 C2 114.1(6) . .
C2 C3 C4 107.7(6) . .
N1 C4 C3 104.7(6) . .
C5A C2 C5B 49.6(12) . .
C5A C2 C3 125.6(12) . .
C5B C2 C3 125.5(10) . .
C5A C2 C1 131.4(12) . .
C5B C2 C1 115.0(8) . .
C3 C2 C1 101.2(7) . .
C2 C5A C6A 127(2) . .
C5A C6A C7A 139(3) . .
C8A C7A C6A 112(2) . .
C2 C5B C6B 113.8(14) . .
C7B C6B C5B 115.7(15) . .
C6B C7B C8B 109.3(16) . .
O2 C9 N2 126.1(5) . .
O2 C9 C10 120.9(6) . .
N2 C9 C10 113.1(6) . .
C13 C10 C11 130.0(9) . .
C13 C10 C9 117.2(8) . .
C11 C10 C9 102.9(6) . .
C10 C11 C12 106.6(6) . .
N2 C12 C11 104.8(6) . .
C10 C13 C14 122.2(10) . .
C15 C14 C13 120.3(11) . .
C14 C15 C16 118.8(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 N1 2.000(5) .
Rh1 N2 2.014(5) 3_567
Rh1 O2 2.073(4) .
Rh1 O1 2.076(4) .
Rh1 O3 2.305(4) .
Rh1 Rh1 2.4432(7) 3_567
N1 C1 1.297(8) .
N1 C4 1.470(8) .
N2 C9 1.302(8) .
N2 C12 1.452(8) .
N2 Rh1 2.014(5) 3_567
O1 C1 1.287(8) 3_567
O2 C9 1.285(8) .
C1 O1 1.287(8) 3_567
C1 C2 1.523(11) .
C3 C2 1.511(12) .
C3 C4 1.524(12) .
C2 C5A 1.28(2) .
C2 C5B 1.478(18) .
C5A C6A 1.535(18) .
C6A C7A 1.546(19) .
C7A C8A 1.521(19) .
C5B C6B 1.548(17) .
C6B C7B 1.501(17) .
C7B C8B 1.546(16) .
C9 C10 1.503(9) .
C10 C13 1.424(12) .
C10 C11 1.483(12) .
C11 C12 1.532(10) .
C13 C14 1.506(13) .
C14 C15 1.397(17) .
C15 C16 1.467(16) .
