#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:49:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179865 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/61/7016155.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_7016155
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         'C36 H30 N6 O8 Rh2, 2(C3 H7 N O)'
_chemical_formula_sum            'C42 H44 N8 O10 Rh2'
_chemical_formula_weight         1026.67
_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                78.2360(10)
_cell_angle_beta                 84.2670(10)
_cell_angle_gamma                85.0210(10)
_cell_formula_units_Z            1
_cell_length_a                   8.0638(2)
_cell_length_b                   11.2180(3)
_cell_length_c                   12.0060(3)
_cell_measurement_reflns_used    4101
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.54
_cell_volume                     1055.47(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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13745
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.9274
_exptl_absorpt_correction_T_min  0.8285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.836
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0532P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                4216
_reflns_number_total             4812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10359h.txt
_cod_data_source_block           compound_10_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               7016155
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 0.3124(4) 0.4408(3) -0.2400(3) 0.0221(7) Uani 1 1 d . . .
H1 H 0.3479 0.4487 -0.3172 0.027 Uiso 1 1 calc R . .
C2 C 0.3353(4) 0.5251(3) -0.1746(3) 0.0187(7) Uani 1 1 d . . .
C3 C 0.2624(4) 0.4751(3) -0.0618(3) 0.0169(6) Uani 1 1 d . . .
C4 C 0.2363(4) 0.5092(3) 0.0458(3) 0.0247(7) Uani 1 1 d . . .
H4 H 0.2710 0.5827 0.0566 0.030 Uiso 1 1 calc R . .
C5 C 0.1576(4) 0.4298(3) 0.1342(3) 0.0255(7) Uani 1 1 d . . .
H5 H 0.1384 0.4503 0.2059 0.031 Uiso 1 1 calc R . .
C6 C 0.1067(4) 0.3198(3) 0.1180(3) 0.0214(7) Uani 1 1 d . . .
H6 H 0.0548 0.2687 0.1801 0.026 Uiso 1 1 calc R . .
C7 C 0.2019(3) 0.3619(3) -0.0677(3) 0.0162(6) Uani 1 1 d . . .
C8 C 0.4192(4) 0.6380(3) -0.2170(3) 0.0198(7) Uani 1 1 d . . .
C9 C 0.4156(4) 0.7281(3) -0.1532(3) 0.0298(8) Uani 1 1 d . . .
H9 H 0.3548 0.7183 -0.0823 0.036 Uiso 1 1 calc R . .
C10 C 0.5011(5) 0.8331(3) -0.1929(3) 0.0320(9) Uani 1 1 d . . .
H10 H 0.4998 0.8914 -0.1476 0.038 Uiso 1 1 calc R . .
C11 C 0.5880(4) 0.8509(3) -0.2997(3) 0.0253(7) Uani 1 1 d . . .
C12 C 0.5914(4) 0.7625(3) -0.3660(3) 0.0278(8) Uani 1 1 d . . .
H12 H 0.6485 0.7740 -0.4382 0.033 Uiso 1 1 calc R . .
C13 C 0.5097(4) 0.6578(3) -0.3239(3) 0.0266(8) Uani 1 1 d . . .
H13 H 0.5150 0.5982 -0.3681 0.032 Uiso 1 1 calc R . .
C14 C 0.6749(5) 0.9599(4) -0.3428(4) 0.0441(7) Uani 1 1 d . . .
C15 C 0.1234(4) 0.0187(3) -0.2129(3) 0.0191(6) Uani 1 1 d . . .
C16 C 0.1851(4) 0.0334(3) -0.3374(3) 0.0301(8) Uani 1 1 d . . .
H16A H 0.2277 -0.0445 -0.3536 0.045 Uiso 1 1 calc R . .
H16B H 0.2723 0.0890 -0.3545 0.045 Uiso 1 1 calc R . .
H16C H 0.0945 0.0649 -0.3836 0.045 Uiso 1 1 calc R . .
C17 C 0.2789(4) -0.1060(3) 0.0784(3) 0.0189(6) Uani 1 1 d . . .
C18 C 0.4375(4) -0.1665(3) 0.1245(3) 0.0250(7) Uani 1 1 d . . .
H18A H 0.4411 -0.1550 0.2012 0.037 Uiso 1 1 calc R . .
H18B H 0.5313 -0.1312 0.0777 0.037 Uiso 1 1 calc R . .
H18C H 0.4417 -0.2523 0.1242 0.037 Uiso 1 1 calc R . .
N1 N 0.1283(3) 0.2835(2) 0.0176(2) 0.0145(5) Uani 1 1 d . . .
N2 N 0.2313(3) 0.3449(2) -0.1771(2) 0.0203(6) Uani 1 1 d . . .
H2 H 0.2032 0.2837 -0.2023 0.024 Uiso 1 1 calc R . .
N3 N 0.7440(4) 1.0461(3) -0.3788(3) 0.0441(7) Uani 1 1 d . . .
O1 O -0.0561(3) 0.0782(2) 0.16613(18) 0.0204(5) Uani 1 1 d . . .
O2 O 0.1430(3) 0.10651(19) -0.16346(18) 0.0192(5) Uani 1 1 d . . .
O3 O 0.2621(2) 0.00956(19) 0.06153(19) 0.0193(5) Uani 1 1 d . . .
O4 O -0.1730(3) 0.17505(19) -0.05895(19) 0.0192(5) Uani 1 1 d . . .
Rh1 Rh 0.04642(3) 0.09846(2) 0.002575(19) 0.01466(10) Uani 1 1 d . . .
C19 C 0.0253(6) 0.3607(4) 0.5941(3) 0.0434(10) Uani 1 1 d . . .
H19 H -0.0011 0.3899 0.6613 0.052 Uiso 1 1 calc R . .
C20 C -0.0725(5) 0.2951(4) 0.4341(3) 0.0409(10) Uani 1 1 d . . .
H20A H 0.0454 0.2849 0.4143 0.061 Uiso 1 1 calc R . .
H20B H -0.1228 0.3538 0.3751 0.061 Uiso 1 1 calc R . .
H20C H -0.1213 0.2184 0.4421 0.061 Uiso 1 1 calc R . .
C21 C -0.2740(5) 0.3609(4) 0.5839(4) 0.0478(11) Uani 1 1 d . . .
H21A H -0.2779 0.3769 0.6597 0.072 Uiso 1 1 calc R . .
H21B H -0.3348 0.2907 0.5852 0.072 Uiso 1 1 calc R . .
H21C H -0.3235 0.4303 0.5345 0.072 Uiso 1 1 calc R . .
N4 N -0.1013(4) 0.3379(3) 0.5418(3) 0.0331(7) Uani 1 1 d . . .
O5 O 0.1740(4) 0.3473(3) 0.5633(3) 0.0494(8) 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 111.2(3) . . ?
N2 C1 H1 124.4 . . ?
C2 C1 H1 124.4 . . ?
C1 C2 C3 105.1(3) . . ?
C1 C2 C8 124.5(3) . . ?
C3 C2 C8 130.4(3) . . ?
C4 C3 C7 115.8(3) . . ?
C4 C3 C2 137.5(3) . . ?
C7 C3 C2 106.7(3) . . ?
C5 C4 C3 117.7(3) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
N1 C6 C5 123.5(3) . . ?
N1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
N1 C7 N2 124.6(3) . . ?
N1 C7 C3 127.0(3) . . ?
N2 C7 C3 108.4(3) . . ?
C9 C8 C13 117.3(3) . . ?
C9 C8 C2 122.0(3) . . ?
C13 C8 C2 120.7(3) . . ?
C8 C9 C10 121.4(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 C14 120.7(3) . . ?
C12 C11 C14 119.7(3) . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C8 122.2(3) . . ?
C12 C13 H13 118.9 . . ?
C8 C13 H13 118.9 . . ?
N3 C14 C11 178.9(4) . . ?
O1 C15 O2 125.2(3) 2 . ?
O1 C15 C16 117.7(3) 2 . ?
O2 C15 C16 117.0(3) . . ?
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 . . ?
O3 C17 O4 125.6(3) . 2 ?
O3 C17 C18 117.4(3) . . ?
O4 C17 C18 117.0(3) 2 . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 N1 C6 114.9(3) . . ?
C7 N1 Rh1 124.71(19) . . ?
C6 N1 Rh1 120.3(2) . . ?
C7 N2 C1 108.7(3) . . ?
C7 N2 H2 125.7 . . ?
C1 N2 H2 125.7 . . ?
C15 O1 Rh1 119.89(19) 2 . ?
C15 O2 Rh1 119.1(2) . . ?
C17 O3 Rh1 119.6(2) . . ?
C17 O4 Rh1 119.0(2) 2 . ?
O1 Rh1 O4 91.64(9) . . ?
O1 Rh1 O3 89.07(9) . . ?
O4 Rh1 O3 175.69(7) . . ?
O1 Rh1 O2 175.62(8) . . ?
O4 Rh1 O2 87.98(9) . . ?
O3 Rh1 O2 90.99(9) . . ?
O1 Rh1 N1 88.59(9) . . ?
O4 Rh1 N1 91.84(8) . . ?
O3 Rh1 N1 92.43(8) . . ?
O2 Rh1 N1 95.78(8) . . ?
O1 Rh1 Rh1 88.25(6) . 2 ?
O4 Rh1 Rh1 88.32(6) . 2 ?
O3 Rh1 Rh1 87.45(6) . 2 ?
O2 Rh1 Rh1 87.38(6) . 2 ?
N1 Rh1 Rh1 176.84(6) . 2 ?
O5 C19 N4 126.7(3) . . ?
O5 C19 H19 116.6 . . ?
N4 C19 H19 116.6 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 N4 C21 122.3(3) . . ?
C19 N4 C20 120.6(3) . . ?
C21 N4 C20 117.0(3) . . ?
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 1.360(4) . ?
C1 C2 1.381(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.443(4) . ?
C2 C8 1.462(4) . ?
C3 C4 1.411(4) . ?
C3 C7 1.417(4) . ?
C4 C5 1.379(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(4) . ?
C5 H5 0.9300 . ?
C6 N1 1.339(4) . ?
C6 H6 0.9300 . ?
C7 N1 1.333(4) . ?
C7 N2 1.359(4) . ?
C8 C9 1.385(4) . ?
C8 C13 1.398(4) . ?
C9 C10 1.391(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(5) . ?
C11 C14 1.440(5) . ?
C12 C13 1.376(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N3 1.143(5) . ?
C15 O1 1.259(4) 2 ?
C15 O2 1.278(3) . ?
C15 C16 1.509(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O3 1.268(4) . ?
C17 O4 1.269(4) 2 ?
C17 C18 1.497(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
N1 Rh1 2.279(2) . ?
N2 H2 0.8600 . ?
O1 C15 1.259(4) 2 ?
O1 Rh1 2.029(2) . ?
O2 Rh1 2.054(2) . ?
O3 Rh1 2.044(2) . ?
O4 C17 1.269(4) 2 ?
O4 Rh1 2.038(2) . ?
Rh1 Rh1 2.4076(4) 2 ?
C19 O5 1.225(5) . ?
C19 N4 1.320(5) . ?
C19 H19 0.9300 . ?
C20 N4 1.460(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N4 1.453(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
