#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:49:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179865 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/61/7016158.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_7016158
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 H32 N4 O12 Rh2'
_chemical_formula_sum            'C36 H32 N4 O12 Rh2'
_chemical_formula_weight         918.48
_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                110.5140(10)
_cell_angle_beta                 96.1150(10)
_cell_angle_gamma                96.0720(10)
_cell_formula_units_Z            1
_cell_length_a                   7.7872(2)
_cell_length_b                   11.7497(3)
_cell_length_c                   13.7757(4)
_cell_measurement_reflns_used    6509
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.66
_cell_volume                     1159.85(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18223
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.9555
_exptl_absorpt_correction_T_min  0.9273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink-red
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0323
_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)+(0.0590P)²+0.1072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                4437
_reflns_number_total             5262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10359h.txt
_cod_data_source_block           compound_13_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               7016158
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 0.5350(4) 0.1735(2) 0.4294(2) 0.0311(6) Uani 1 1 d . . .
H1 H 0.6484 0.2008 0.4655 0.037 Uiso 1 1 calc R . .
C2 C 0.4737(3) 0.0555(2) 0.3609(2) 0.0282(6) Uani 1 1 d . . .
C3 C 0.2943(3) 0.0543(2) 0.3226(2) 0.0266(5) Uani 1 1 d . . .
C4 C 0.1563(4) -0.0321(2) 0.2569(2) 0.0318(6) Uani 1 1 d . . .
H4 H 0.1712 -0.1131 0.2224 0.038 Uiso 1 1 calc R . .
C5 C -0.0051(4) 0.0056(2) 0.2441(2) 0.0352(6) Uani 1 1 d . . .
H5 H -0.0991 -0.0499 0.1990 0.042 Uiso 1 1 calc R . .
C6 C -0.0255(4) 0.1263(2) 0.2989(2) 0.0319(6) Uani 1 1 d . . .
H6 H -0.1358 0.1483 0.2902 0.038 Uiso 1 1 calc R . .
C7 C 0.2569(3) 0.1749(2) 0.3733(2) 0.0255(5) Uani 1 1 d . . .
C8 C 0.5739(4) -0.0489(2) 0.3378(2) 0.0300(6) Uani 1 1 d . . .
C9 C 0.7087(4) -0.0504(3) 0.4129(2) 0.0347(6) Uani 1 1 d . . .
H9 H 0.7379 0.0159 0.4764 0.042 Uiso 1 1 calc R . .
C10 C 0.7994(4) -0.1500(3) 0.3936(2) 0.0400(7) Uani 1 1 d . . .
H10 H 0.8908 -0.1490 0.4433 0.048 Uiso 1 1 calc R . .
C11 C 0.7538(4) -0.2505(3) 0.3008(2) 0.0361(7) Uani 1 1 d . . .
H11 H 0.8117 -0.3182 0.2893 0.043 Uiso 1 1 calc R . .
C12 C 0.6218(4) -0.2502(3) 0.2247(2) 0.0336(6) Uani 1 1 d . . .
C13 C 0.5341(4) -0.1487(2) 0.2428(2) 0.0303(6) Uani 1 1 d . . .
H13 H 0.4482 -0.1476 0.1910 0.036 Uiso 1 1 calc R . .
C14 C 0.5691(4) -0.3588(3) 0.1263(2) 0.0384(7) Uani 1 1 d . . .
C15 C 0.1380(3) 0.5912(2) 0.3731(2) 0.0298(6) Uani 1 1 d . . .
C16 C 0.2174(4) 0.6441(3) 0.3004(3) 0.0468(8) Uani 1 1 d . . .
H16A H 0.3255 0.6139 0.2864 0.070 Uiso 1 1 calc R . .
H16B H 0.2391 0.7321 0.3326 0.070 Uiso 1 1 calc R . .
H16C H 0.1383 0.6200 0.2358 0.070 Uiso 1 1 calc R . .
C17 C -0.2962(3) 0.4376(2) 0.3700(2) 0.0268(5) Uani 1 1 d . . .
C18 C -0.4571(4) 0.4041(3) 0.2901(2) 0.0364(6) Uani 1 1 d . . .
H18A H -0.4413 0.4451 0.2417 0.055 Uiso 1 1 calc R . .
H18B H -0.5553 0.4289 0.3245 0.055 Uiso 1 1 calc R . .
H18C H -0.4781 0.3167 0.2527 0.055 Uiso 1 1 calc R . .
N1 N 0.1032(3) 0.2130(2) 0.36331(17) 0.0261(5) Uani 1 1 d . . .
N2 N 0.4058(3) 0.2454(2) 0.43687(18) 0.0301(5) Uani 1 1 d . . .
H2 H 0.4166 0.3222 0.4752 0.036 Uiso 1 1 calc R . .
O1 O 0.6459(3) -0.4508(2) 0.11302(18) 0.0553(7) Uani 1 1 d . . .
O2 O 0.4479(4) -0.3530(2) 0.05915(19) 0.0619(7) Uani 1 1 d . . .
H2A H 0.4301 -0.4172 0.0077 0.093 Uiso 1 1 calc R . .
O3 O 0.1476(2) 0.47983(17) 0.35766(15) 0.0312(4) Uani 1 1 d . . .
O4 O -0.0695(2) 0.33678(16) 0.55491(14) 0.0287(4) Uani 1 1 d . . .
O5 O -0.1905(2) 0.36064(16) 0.35696(14) 0.0286(4) Uani 1 1 d . . .
O6 O 0.2734(2) 0.45856(16) 0.55508(14) 0.0291(4) Uani 1 1 d . . .
Rh1 Rh 0.04201(2) 0.402165(16) 0.453261(15) 0.02277(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 0.0033 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
N2 C1 C2 110.5(2) . . ?
N2 C1 H1 124.7 . . ?
C2 C1 H1 124.7 . . ?
C1 C2 C3 106.2(2) . . ?
C1 C2 C8 125.5(3) . . ?
C3 C2 C8 128.2(2) . . ?
C4 C3 C7 116.4(2) . . ?
C4 C3 C2 136.9(2) . . ?
C7 C3 C2 106.5(2) . . ?
C3 C4 C5 118.3(2) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
N1 C6 C5 124.2(2) . . ?
N1 C6 H6 117.9 . . ?
C5 C6 H6 117.9 . . ?
N1 C7 N2 125.4(2) . . ?
N1 C7 C3 126.5(2) . . ?
N2 C7 C3 108.1(2) . . ?
C13 C8 C9 118.5(2) . . ?
C13 C8 C2 121.4(3) . . ?
C9 C8 C2 120.1(3) . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 C14 120.4(2) . . ?
C13 C12 C14 119.9(3) . . ?
C8 C13 C12 120.8(3) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
O1 C14 O2 123.6(3) . . ?
O1 C14 C12 118.8(3) . . ?
O2 C14 C12 117.6(2) . . ?
O3 C15 O4 126.0(2) . 2_566 ?
O3 C15 C16 117.2(2) . . ?
O4 C15 C16 116.8(2) 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 . . ?
O5 C17 O6 124.6(2) . 2_566 ?
O5 C17 C18 117.1(2) . . ?
O6 C17 C18 118.2(2) 2_566 . ?
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 114.7(2) . . ?
C7 N1 Rh1 125.84(17) . . ?
C6 N1 Rh1 119.26(16) . . ?
C7 N2 C1 108.7(2) . . ?
C7 N2 H2 125.7 . . ?
C1 N2 H2 125.7 . . ?
C14 O2 H2A 109.5 . . ?
C15 O3 Rh1 119.17(17) . . ?
C15 O4 Rh1 119.10(17) 2_566 . ?
C17 O5 Rh1 120.65(17) . . ?
C17 O6 Rh1 119.04(15) 2_566 . ?
O5 Rh1 O3 88.73(8) . . ?
O5 Rh1 O4 91.00(7) . . ?
O3 Rh1 O4 175.68(6) . . ?
O5 Rh1 O6 175.38(6) . . ?
O3 Rh1 O6 90.08(8) . . ?
O4 Rh1 O6 89.86(7) . . ?
O5 Rh1 N1 89.41(7) . . ?
O3 Rh1 N1 93.86(7) . . ?
O4 Rh1 N1 90.45(7) . . ?
O6 Rh1 N1 95.12(7) . . ?
O5 Rh1 Rh1 87.58(5) . 2_566 ?
O3 Rh1 Rh1 87.99(5) . 2_566 ?
O4 Rh1 Rh1 87.69(5) . 2_566 ?
O6 Rh1 Rh1 87.91(5) . 2_566 ?
N1 Rh1 Rh1 176.44(6) . 2_566 ?
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 1.371(3) . ?
C1 C2 1.373(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.436(4) . ?
C2 C8 1.483(3) . ?
C3 C4 1.386(4) . ?
C3 C7 1.420(3) . ?
C4 C5 1.389(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(4) . ?
C5 H5 0.9300 . ?
C6 N1 1.339(3) . ?
C6 H6 0.9300 . ?
C7 N1 1.331(3) . ?
C7 N2 1.368(3) . ?
C8 C13 1.393(4) . ?
C8 C9 1.399(4) . ?
C9 C10 1.392(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(4) . ?
C12 C14 1.480(4) . ?
C13 H13 0.9300 . ?
C14 O1 1.258(3) . ?
C14 O2 1.274(4) . ?
C15 O3 1.261(3) . ?
C15 O4 1.267(3) 2_566 ?
C15 C16 1.502(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O5 1.266(3) . ?
C17 O6 1.272(3) 2_566 ?
C17 C18 1.495(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
N1 Rh1 2.263(2) . ?
N2 H2 0.8600 . ?
O2 H2A 0.8200 . ?
O3 Rh1 2.0389(18) . ?
O4 C15 1.267(3) 2_566 ?
O4 Rh1 2.0439(18) . ?
O5 Rh1 2.0309(18) . ?
O6 C17 1.272(3) 2_566 ?
O6 Rh1 2.0521(18) . ?
Rh1 Rh1 2.4072(3) 2_566 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.021 -0.002 0.000 364.5 179.6
