#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:49:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179865 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/61/7016156.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_7016156
loop_
_publ_author_name
'Pogozhev, Dmitry'
'Baudron, Stéphane A'
'Hosseini, Mir Wais'
_publ_section_title
;
 From insertion of rhodium acetate paddlewheels into functionalized
 7-azaindole hydrogen-bonded dimers to infinite architectures.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7403
_journal_page_last               7411
_journal_paper_doi               10.1039/c1dt10359h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C32 H22 N10 O8 Rh2, 4(C4 H8 O2)'
_chemical_formula_sum            'C48 H54 N10 O16 Rh2'
_chemical_formula_weight         1232.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                107.5620(10)
_cell_angle_beta                 90.5040(10)
_cell_angle_gamma                101.4450(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8730(2)
_cell_length_b                   10.5971(2)
_cell_length_c                   14.7313(3)
_cell_measurement_reflns_used    8591
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.12
_cell_volume                     1290.84(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28199
_diffrn_reflns_theta_full        30.14
_diffrn_reflns_theta_max         30.14
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.9381
_exptl_absorpt_correction_T_min  0.8351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.008
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0492
_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)+(0.0821P)²+1.9884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                6571
_reflns_number_total             7590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10359h.txt
_cod_data_source_block           compound_11_173
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7016156
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1074(6) 0.0308(4) 0.2023(3) 0.0395(9) Uani 1 1 d . . .
H1 H 0.0890 0.0246 0.1387 0.047 Uiso 1 1 calc R . .
C2 C 0.1542(5) -0.0686(4) 0.2333(3) 0.0314(7) Uani 1 1 d . . .
C3 C 0.1676(4) -0.0165(3) 0.3369(3) 0.0274(6) Uani 1 1 d . . .
C4 C 0.2058(4) -0.0594(3) 0.4130(3) 0.0306(7) Uani 1 1 d . . .
H4 H 0.2311 -0.1434 0.4028 0.037 Uiso 1 1 calc R . .
C5 C 0.2047(4) 0.0274(4) 0.5045(3) 0.0311(7) Uani 1 1 d . . .
H5 H 0.2322 0.0028 0.5568 0.037 Uiso 1 1 calc R . .
C6 C 0.1625(4) 0.1518(3) 0.5186(2) 0.0269(6) Uani 1 1 d . . .
H6 H 0.1622 0.2078 0.5808 0.032 Uiso 1 1 calc R . .
C7 C 0.1275(4) 0.1114(3) 0.3605(2) 0.0256(6) Uani 1 1 d . . .
C8 C 0.1781(5) -0.1963(4) 0.1756(3) 0.0335(8) Uani 1 1 d . . .
C9 C 0.1579(5) -0.2536(4) 0.0782(3) 0.0386(9) Uani 1 1 d . . .
C10 C 0.2326(5) -0.2784(4) 0.2254(3) 0.0357(8) Uani 1 1 d . . .
C11 C 0.1887(6) -0.3850(5) 0.0326(3) 0.0483(11) Uani 1 1 d . . .
C12 C 0.1061(6) -0.1883(5) 0.0156(3) 0.0485(11) Uani 1 1 d . . .
C13 C -0.0397(4) 0.4725(3) 0.3171(2) 0.0248(6) Uani 1 1 d . . .
C14 C -0.0636(5) 0.4506(4) 0.2127(2) 0.0345(8) Uani 1 1 d . . .
H14A H -0.1544 0.3815 0.1870 0.052 Uiso 1 1 calc R . .
H14B H 0.0242 0.4227 0.1814 0.052 Uiso 1 1 calc R . .
H14C H -0.0759 0.5334 0.2025 0.052 Uiso 1 1 calc R . .
C15 C -0.2851(4) 0.3731(3) 0.4993(2) 0.0251(6) Uani 1 1 d . . .
C16 C -0.4481(4) 0.3014(4) 0.5037(3) 0.0374(8) Uani 1 1 d . . .
H16A H -0.4689 0.2138 0.4563 0.056 Uiso 1 1 calc R . .
H16B H -0.5184 0.3537 0.4918 0.056 Uiso 1 1 calc R . .
H16C H -0.4609 0.2910 0.5659 0.056 Uiso 1 1 calc R . .
N1 N 0.1226(3) 0.1941(3) 0.44723(18) 0.0188(5) Uani 1 1 d . . .
N2 N 0.0926(4) 0.1362(3) 0.2770(2) 0.0356(7) Uani 1 1 d . . .
H2 H 0.0656 0.2082 0.2733 0.043 Uiso 1 1 calc R . .
N3 N 0.2746(6) -0.3430(4) 0.2666(3) 0.0586(7) Uani 1 1 d . . .
N4 N 0.0667(6) -0.1362(4) -0.0356(3) 0.0586(7) Uani 1 1 d . . .
N5 N 0.2110(6) -0.4900(4) -0.0050(3) 0.0586(7) Uani 1 1 d . . .
O1 O 0.0084(3) 0.3794(2) 0.34056(17) 0.0267(5) Uani 1 1 d . . .
O2 O 0.0695(3) 0.4221(2) 0.62384(16) 0.0255(5) Uani 1 1 d . . .
O3 O 0.2609(3) 0.4996(2) 0.48421(19) 0.0272(5) Uani 1 1 d . . .
O4 O -0.1841(3) 0.3011(2) 0.48005(18) 0.0266(5) Uani 1 1 d . . .
Rh1 Rh 0.04137(3) 0.39430(2) 0.481074(16) 0.02035(9) Uani 1 1 d . . .
C17 C 0.7146(9) 1.0076(7) 0.2449(7) 0.0893(17) Uani 1 1 d . . .
H17A H 0.7266 1.0894 0.2988 0.107 Uiso 1 1 calc R . .
H17B H 0.7569 1.0327 0.1908 0.107 Uiso 1 1 calc R . .
C18 C 0.5618(9) 0.9501(7) 0.2238(7) 0.0893(17) Uani 1 1 d . . .
H18A H 0.5105 1.0138 0.2073 0.107 Uiso 1 1 calc R . .
H18B H 0.5182 0.9342 0.2805 0.107 Uiso 1 1 calc R . .
C19 C 0.6160(8) 0.7346(7) 0.1681(6) 0.082(2) Uani 1 1 d . . .
H19A H 0.5728 0.7081 0.2215 0.098 Uiso 1 1 calc R . .
H19B H 0.6063 0.6531 0.1141 0.098 Uiso 1 1 calc R . .
C20 C 0.7720(10) 0.7936(8) 0.1916(6) 0.095(2) Uani 1 1 d . . .
H20A H 0.8185 0.8092 0.1355 0.114 Uiso 1 1 calc R . .
H20B H 0.8225 0.7309 0.2101 0.114 Uiso 1 1 calc R . .
O5 O 0.7978(5) 0.9183(4) 0.2671(3) 0.0605(9) Uani 1 1 d . . .
O6 O 0.5287(5) 0.8212(4) 0.1449(3) 0.0713(11) Uani 1 1 d . . .
C21 C 0.5124(8) 0.2927(7) 0.2540(5) 0.0751(17) Uani 1 1 d . . .
H21A H 0.5943 0.3348 0.3044 0.090 Uiso 1 1 calc R . .
H21B H 0.4534 0.2126 0.2660 0.090 Uiso 1 1 calc R . .
C22 C 0.4134(10) 0.3858(8) 0.2557(5) 0.087(2) Uani 1 1 d . . .
H22A H 0.4736 0.4685 0.2482 0.104 Uiso 1 1 calc R . .
H22B H 0.3687 0.4085 0.3169 0.104 Uiso 1 1 calc R . .
C23 C 0.3585(10) 0.2875(11) 0.0917(5) 0.104(3) Uani 1 1 d . . .
H23A H 0.4159 0.3681 0.0796 0.125 Uiso 1 1 calc R . .
H23B H 0.2778 0.2438 0.0407 0.125 Uiso 1 1 calc R . .
C24 C 0.4588(9) 0.1985(9) 0.0901(5) 0.089(2) Uani 1 1 d . . .
H24A H 0.5045 0.1782 0.0291 0.106 Uiso 1 1 calc R . .
H24B H 0.3997 0.1143 0.0959 0.106 Uiso 1 1 calc R . .
O7 O 0.2901(5) 0.3263(5) 0.1792(4) 0.0777(13) Uani 1 1 d . . .
O8 O 0.5780(5) 0.2540(5) 0.1646(4) 0.0822(14) 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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1180 0.9190 '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
N2 C1 C2 110.5(3) . . ?
N2 C1 H1 124.7 . . ?
C2 C1 H1 124.7 . . ?
C1 C2 C8 127.1(3) . . ?
C1 C2 C3 105.6(3) . . ?
C8 C2 C3 127.2(3) . . ?
C4 C3 C7 116.5(3) . . ?
C4 C3 C2 137.5(3) . . ?
C7 C3 C2 106.0(3) . . ?
C5 C4 C3 117.7(3) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
N1 C6 C5 123.2(3) . . ?
N1 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
N1 C7 N2 125.1(3) . . ?
N1 C7 C3 126.6(3) . . ?
N2 C7 C3 108.3(3) . . ?
C9 C8 C2 129.5(4) . . ?
C9 C8 C10 114.4(3) . . ?
C2 C8 C10 116.1(3) . . ?
C8 C9 C12 123.3(3) . . ?
C8 C9 C11 121.2(4) . . ?
C12 C9 C11 115.5(3) . . ?
N3 C10 C8 178.7(4) . . ?
N5 C11 C9 178.6(5) . . ?
N4 C12 C9 178.8(5) . . ?
O2 C13 O1 124.4(3) 2_566 . ?
O2 C13 C14 119.4(3) 2_566 . ?
O1 C13 C14 116.1(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 O3 125.8(3) . 2_566 ?
O4 C15 C16 117.2(3) . . ?
O3 C15 C16 117.0(3) 2_566 . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 N1 C6 115.7(3) . . ?
C7 N1 Rh1 124.9(2) . . ?
C6 N1 Rh1 119.4(2) . . ?
C1 N2 C7 109.4(3) . . ?
C1 N2 H2 125.3 . . ?
C7 N2 H2 125.3 . . ?
C13 O1 Rh1 120.3(2) . . ?
C13 O2 Rh1 119.4(2) 2_566 . ?
C15 O3 Rh1 119.2(2) 2_566 . ?
C15 O4 Rh1 118.9(2) . . ?
O3 Rh1 O2 90.07(10) . . ?
O3 Rh1 O1 89.74(11) . . ?
O2 Rh1 O1 175.90(8) . . ?
O3 Rh1 O4 175.98(8) . . ?
O2 Rh1 O4 89.88(10) . . ?
O1 Rh1 O4 90.02(10) . . ?
O3 Rh1 N1 91.46(9) . . ?
O2 Rh1 N1 90.63(9) . . ?
O1 Rh1 N1 93.46(9) . . ?
O4 Rh1 N1 92.55(9) . . ?
O3 Rh1 Rh1 88.09(7) . 2_566 ?
O2 Rh1 Rh1 88.58(6) . 2_566 ?
O1 Rh1 Rh1 87.32(7) . 2_566 ?
O4 Rh1 Rh1 87.90(7) . 2_566 ?
N1 Rh1 Rh1 179.09(7) . 2_566 ?
C18 C17 O5 111.7(6) . . ?
C18 C17 H17A 109.3 . . ?
O5 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
O5 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 O6 114.4(7) . . ?
C17 C18 H18A 108.7 . . ?
O6 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
O6 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 O6 113.7(6) . . ?
C20 C19 H19A 108.8 . . ?
O6 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
O6 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 O5 113.0(7) . . ?
C19 C20 H20A 109.0 . . ?
O5 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
O5 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C17 O5 C20 110.0(6) . . ?
C19 O6 C18 107.0(5) . . ?
O8 C21 C22 111.5(6) . . ?
O8 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
O8 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 O7 110.7(6) . . ?
C21 C22 H22A 109.5 . . ?
O7 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
O7 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
O7 C23 C24 113.2(7) . . ?
O7 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
O7 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 O8 112.4(7) . . ?
C23 C24 H24A 109.1 . . ?
O8 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
O8 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C23 O7 C22 108.1(6) . . ?
C24 O8 C21 109.6(5) . . ?
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
C1 N2 1.339(4) . ?
C1 C2 1.397(5) . ?
C1 H1 0.9300 . ?
C2 C8 1.422(5) . ?
C2 C3 1.452(5) . ?
C3 C4 1.393(5) . ?
C3 C7 1.412(4) . ?
C4 C5 1.385(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(5) . ?
C5 H5 0.9300 . ?
C6 N1 1.331(4) . ?
C6 H6 0.9300 . ?
C7 N1 1.320(4) . ?
C7 N2 1.378(4) . ?
C8 C9 1.373(5) . ?
C8 C10 1.440(5) . ?
C9 C12 1.430(6) . ?
C9 C11 1.433(5) . ?
C10 N3 1.150(5) . ?
C11 N5 1.141(6) . ?
C12 N4 1.148(6) . ?
C13 O2 1.269(4) 2_566 ?
C13 O1 1.282(4) . ?
C13 C14 1.491(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 O4 1.269(4) . ?
C15 O3 1.270(4) 2_566 ?
C15 C16 1.506(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N1 Rh1 2.290(2) . ?
N2 H2 0.8600 . ?
O1 Rh1 2.042(2) . ?
O2 C13 1.269(4) 2_566 ?
O2 Rh1 2.040(2) . ?
O3 C15 1.270(4) 2_566 ?
O3 Rh1 2.036(2) . ?
O4 Rh1 2.046(2) . ?
Rh1 Rh1 2.4031(4) 2_566 ?
C17 C18 1.362(10) . ?
C17 O5 1.416(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O6 1.476(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.394(10) . ?
C19 O6 1.423(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O5 1.424(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O8 1.422(8) . ?
C21 C22 1.440(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O7 1.464(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O7 1.411(8) . ?
C23 C24 1.415(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O8 1.419(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
