#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:36:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180147 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/44/7104469.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_7104469
loop_
_publ_author_name
'Xie, Jian-Hua'
'Zhou, Lei'
'Zavalij, Peter'
'Doyle, Michael P'
'Sun, Yinxin'
'Liu, Yang'
'Sun, Huai'
_publ_section_title
;
 Conformational isomers of extraordinary stability:
 carboxamidate-bridged dimetalloorganic compounds.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3005
_journal_page_last               3007
_journal_paper_doi               10.1039/b904095a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C36 H50 N4 O4 Rh2'
_chemical_formula_sum            'C36 H50 N4 O4 Rh2'
_chemical_formula_weight         808.62
_chemical_name_common            Rh2-complex
_chemical_name_systematic
;
Rh2-complex
;
_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 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.8290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5366(8)
_cell_length_b                   20.8840(19)
_cell_length_c                   10.0597(9)
_cell_measurement_reflns_used    6253
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      2.4
_cell_volume                     1664.8(3)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      151,360,610,610
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_measurement_specimen_support 'cactus needle'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.1225302
_diffrn_orient_matrix_UB_12      -0.0000644
_diffrn_orient_matrix_UB_13      0.0624308
_diffrn_orient_matrix_UB_21      0.0086237
_diffrn_orient_matrix_UB_22      0.0459420
_diffrn_orient_matrix_UB_23      -0.0244473
_diffrn_orient_matrix_UB_31      -0.0289148
_diffrn_orient_matrix_UB_32      0.0134937
_diffrn_orient_matrix_UB_33      0.0834970
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12334
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.57
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange/green
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_id                'Doyle/Xie JXie-01-57'
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.008P)²+17.6P], P=(max(Fo²,0)+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                2684
_reflns_number_total             2923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904095a.txt
_cod_data_source_block           1613
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7104469
#BEGIN Tags that were not found in dictionaries:
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_measurement_total_frames-ccd 1731
_diffrn_measurement_frame_time-ccd 30
_diffrn_measurement_total_time-ccd 21.9
_diffrn_detector_distance-ccd    5.2000
_diffrn_measurement_frame_size-ccd 1024
#END Tags that were not found in dictionaries
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 1.02301(6) 0.05348(2) 0.45453(5) 0.03395(17) Uani 1 1 d . . .
C1 C 1.1472(8) 0.1238(3) 0.4038(7) 0.0372(14) Uani 1 1 d . . .
C2 C 1.2782(9) 0.1560(3) 0.5086(8) 0.0430(16) Uani 1 1 d . . .
H2 H 1.3138 0.1426 0.6056 0.052 Uiso 1 1 calc R . .
C3 C 1.3566(10) 0.2070(3) 0.4725(9) 0.0512(18) Uani 1 1 d . . .
H3 H 1.4422 0.2299 0.5454 0.061 Uiso 1 1 calc R . .
C4 C 1.3120(10) 0.2249(4) 0.3324(9) 0.056(2) Uani 1 1 d . . .
H4 H 1.3683 0.2596 0.3081 0.068 Uiso 1 1 calc R . .
C5 C 1.1845(10) 0.1924(4) 0.2254(9) 0.0534(19) Uani 1 1 d . . .
H5 H 1.1529 0.2048 0.1281 0.064 Uiso 1 1 calc R . .
C6 C 1.1034(9) 0.1413(3) 0.2623(7) 0.0412(15) Uani 1 1 d . . .
H6 H 1.0175 0.1184 0.1895 0.049 Uiso 1 1 calc R . .
N1 N 0.7809(6) 0.0788(2) 0.3592(6) 0.0357(12) Uani 1 1 d . . .
O1 O 0.7328(5) -0.0179(2) 0.4410(5) 0.0419(11) Uani 1 1 d . . .
C11 C 0.6798(8) 0.0350(3) 0.3730(7) 0.0371(14) Uani 1 1 d . . .
C12 C 0.4903(8) 0.0431(4) 0.3085(8) 0.0485(17) Uani 1 1 d . . .
H12A H 0.4371 0.0096 0.3473 0.058 Uiso 1 1 calc R . .
H12B H 0.4602 0.0852 0.3374 0.058 Uiso 1 1 calc R . .
C13 C 0.4203(11) 0.0388(4) 0.1472(9) 0.065(2) Uani 1 1 d . . .
H13A H 0.2981 0.0293 0.1143 0.078 Uiso 1 1 calc R . .
H13B H 0.4752 0.0025 0.1184 0.078 Uiso 1 1 calc R . .
C14 C 0.4438(11) 0.0987(4) 0.0713(10) 0.068(2) Uani 1 1 d . . .
H14A H 0.3971 0.0906 -0.0332 0.082 Uiso 1 1 calc R . .
H14B H 0.3770 0.1338 0.0905 0.082 Uiso 1 1 calc R . .
C15 C 0.6248(11) 0.1214(4) 0.1133(10) 0.070(2) Uani 1 1 d . . .
H15A H 0.6260 0.1603 0.0573 0.084 Uiso 1 1 calc R . .
H15B H 0.6903 0.0879 0.0873 0.084 Uiso 1 1 calc R . .
C16 C 0.7117(10) 0.1367(4) 0.2727(10) 0.062(2) Uani 1 1 d . . .
H16A H 0.8045 0.1675 0.2859 0.075 Uiso 1 1 calc R . .
H16B H 0.6295 0.1572 0.3073 0.075 Uiso 1 1 calc R . .
N2 N 1.0208(7) 0.0928(2) 0.6376(6) 0.0386(13) Uani 1 1 d . . .
O2 O 0.9917(6) -0.0050(2) 0.7265(5) 0.0409(11) Uani 1 1 d . . .
C21 C 1.0008(9) 0.0570(3) 0.7334(7) 0.0421(15) Uani 1 1 d . . .
C22 C 0.9844(11) 0.0849(4) 0.8652(8) 0.056(2) Uani 1 1 d . . .
H22A H 1.0725 0.1180 0.9048 0.067 Uiso 1 1 calc R . .
H22B H 1.0060 0.0507 0.9380 0.067 Uiso 1 1 calc R . .
C23 C 0.8116(15) 0.1150(5) 0.8402(12) 0.090(3) Uani 1 1 d . . .
H23A H 0.7935 0.1154 0.9319 0.108 Uiso 1 1 calc R . .
H23B H 0.7224 0.0880 0.7720 0.108 Uiso 1 1 calc R . .
C24 C 0.7940(13) 0.1837(5) 0.7813(10) 0.076(3) Uani 1 1 d . . .
H24A H 0.6805 0.2001 0.7686 0.091 Uiso 1 1 calc R . .
H24B H 0.8783 0.2113 0.8525 0.091 Uiso 1 1 calc R . .
C25 C 0.8183(12) 0.1886(5) 0.6385(10) 0.071(2) Uani 1 1 d . . .
H25A H 0.8042 0.2338 0.6068 0.086 Uiso 1 1 calc R . .
H25B H 0.7293 0.1632 0.5657 0.086 Uiso 1 1 calc R . .
C26 C 0.9930(13) 0.1646(4) 0.6464(11) 0.075(3) Uani 1 1 d . . .
H26A H 1.0175 0.1855 0.5679 0.090 Uiso 1 1 calc R . .
H26B H 1.0782 0.1803 0.7375 0.090 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'
O O 0.0106 0.0060 '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
C1 Rh1 N1 103.7(2) . . ?
C1 Rh1 N2 96.9(2) . . ?
N1 Rh1 N2 88.4(2) . . ?
C1 Rh1 O2 90.0(2) . 3_756 ?
N1 Rh1 O2 89.6(2) . 3_756 ?
N2 Rh1 O2 173.13(19) . 3_756 ?
C1 Rh1 O1 82.2(2) . 3_756 ?
N1 Rh1 O1 174.05(19) . 3_756 ?
N2 Rh1 O1 91.8(2) . 3_756 ?
O2 Rh1 O1 89.50(19) 3_756 3_756 ?
C1 Rh1 Rh1 157.90(19) . 3_756 ?
N1 Rh1 Rh1 97.86(15) . 3_756 ?
N2 Rh1 Rh1 88.51(15) . 3_756 ?
O2 Rh1 Rh1 85.26(12) 3_756 3_756 ?
O1 Rh1 Rh1 76.21(12) 3_756 3_756 ?
C6 C1 C2 119.2(6) . . ?
C6 C1 Rh1 119.6(5) . . ?
C2 C1 Rh1 121.2(5) . . ?
C3 C2 C1 120.5(7) . . ?
C4 C3 C2 120.4(7) . . ?
C3 C4 C5 120.1(7) . . ?
C4 C5 C6 119.4(7) . . ?
C1 C6 C5 120.4(7) . . ?
C11 N1 C16 120.2(6) . . ?
C11 N1 Rh1 111.8(4) . . ?
C16 N1 Rh1 127.9(4) . . ?
C11 O1 Rh1 131.2(4) . 3_756 ?
O1 C11 N1 122.9(6) . . ?
O1 C11 C12 115.6(6) . . ?
N1 C11 C12 121.5(6) . . ?
C13 C12 C11 112.8(6) . . ?
C12 C13 C14 114.8(7) . . ?
C15 C14 C13 115.4(7) . . ?
C14 C15 C16 113.8(7) . . ?
N1 C16 C15 112.3(7) . . ?
C21 N2 C26 117.6(6) . . ?
C21 N2 Rh1 119.7(4) . . ?
C26 N2 Rh1 120.4(5) . . ?
C21 O2 Rh1 121.6(4) . 3_756 ?
N2 C21 O2 124.4(6) . . ?
N2 C21 C22 121.3(6) . . ?
O2 C21 C22 114.3(6) . . ?
C21 C22 C23 114.4(7) . . ?
C22 C23 C24 113.3(8) . . ?
C25 C24 C23 113.4(8) . . ?
C24 C25 C26 113.3(8) . . ?
N2 C26 C25 118.9(7) . . ?
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
Rh1 C1 1.986(6) . ?
Rh1 N1 1.999(5) . ?
Rh1 N2 2.023(5) . ?
Rh1 O2 2.047(4) 3_756 ?
Rh1 O1 2.091(4) 3_756 ?
Rh1 Rh1 2.4994(10) 3_756 ?
C1 C6 1.380(9) . ?
C1 C2 1.391(9) . ?
C2 C3 1.376(9) . ?
C3 C4 1.369(11) . ?
C4 C5 1.390(11) . ?
C5 C6 1.396(10) . ?
N1 C11 1.300(8) . ?
N1 C16 1.478(9) . ?
O1 C11 1.289(8) . ?
O1 Rh1 2.091(4) 3_756 ?
C11 C12 1.512(9) . ?
C12 C13 1.509(11) . ?
C13 C14 1.518(11) . ?
C14 C15 1.518(12) . ?
C15 C16 1.530(12) . ?
N2 C21 1.281(8) . ?
N2 C26 1.526(10) . ?
O2 C21 1.296(8) . ?
O2 Rh1 2.047(4) 3_756 ?
C21 C22 1.502(9) . ?
C22 C23 1.536(13) . ?
C23 C24 1.538(13) . ?
C24 C25 1.529(12) . ?
C25 C26 1.547(12) . ?
