#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:49:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179709 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/12/7001286.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_7001286
loop_
_publ_author_name
'Cooke, Michael W.'
'Santoni, Marie-Pierre'
'Hanan, Garry S.'
'Proust, Anna'
'Hasenknopf, Bernold'
_publ_section_title
;
 A divergent strategy for covalently-tethered (tpy)2Ru(ii) systems
 based on Rh2(N,N′-diphenylbenzamidinates)4
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3671
_journal_page_last               3673
_journal_paper_doi               10.1039/b904011k
_journal_year                    2009
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C76 H64 N12 Rh2'
_chemical_formula_sum            'C76 H64 N12 Rh2'
_chemical_formula_weight         1351.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.6228(9)
_cell_length_b                   17.6228(9)
_cell_length_c                   11.8846(15)
_cell_measurement_reflns_used    10643
_cell_measurement_temperature    100
_cell_measurement_theta_max      55.79
_cell_measurement_theta_min      3.55
_cell_volume                     3690.9(5)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS, 2006a)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.137
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            34221
_diffrn_reflns_theta_full        56.10
_diffrn_reflns_theta_max         56.10
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    3.985
_exptl_absorpt_correction_T_max  0.7873
_exptl_absorpt_correction_T_min  0.7311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.455
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0363
_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)+(0.0583P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                1949
_reflns_number_total             2400
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b904011k.txt
_cod_data_source_block           gar129
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (55
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (33 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P4/n
_cod_database_code               7001286
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -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
Rh1 Rh 0.2500 0.2500 0.31576(5) 0.0240(2) Uani 1 4 d S . .
Rh2 Rh 0.2500 0.2500 0.51729(5) 0.0264(2) Uani 1 4 d S . .
N1 N 0.29302(16) 0.14219(15) 0.3233(3) 0.0269(8) Uani 1 1 d . . .
N2 N 0.25842(16) 0.13405(16) 0.5101(3) 0.0276(8) Uani 1 1 d . . .
N9 N 0.3355(2) -0.21652(17) 0.3649(4) 0.0801(14) Uani 1 1 d . . .
H9A H 0.3655 -0.2413 0.4111 0.120 Uiso 1 1 calc R . .
H9B H 0.3147 -0.2402 0.3073 0.120 Uiso 1 1 calc R . .
C1 C 0.28141(19) 0.0998(2) 0.4162(4) 0.0302(10) Uani 1 1 d . . .
C2 C 0.29266(19) 0.01617(19) 0.4101(3) 0.0302(10) Uani 1 1 d . . .
C3 C 0.3378(2) -0.0229(2) 0.4864(4) 0.0355(11) Uani 1 1 d . . .
H3 H 0.3590 0.0031 0.5489 0.043 Uiso 1 1 calc R . .
C4 C 0.3520(2) -0.0999(2) 0.4719(4) 0.0424(11) Uani 1 1 d . . .
H4 H 0.3836 -0.1258 0.5239 0.051 Uiso 1 1 calc R . .
C5 C 0.3206(2) -0.1389(2) 0.3829(4) 0.0529(14) Uani 1 1 d . . .
C6 C 0.2734(2) -0.1002(2) 0.3066(4) 0.0502(13) Uani 1 1 d . . .
H6 H 0.2502 -0.1267 0.2461 0.060 Uiso 1 1 calc R . .
C7 C 0.2611(2) -0.0237(2) 0.3202(4) 0.0377(11) Uani 1 1 d . . .
H7 H 0.2304 0.0026 0.2672 0.045 Uiso 1 1 calc R . .
C8 C 0.3432(2) 0.11700(17) 0.2365(4) 0.0319(10) Uani 1 1 d . . .
C9 C 0.4148(2) 0.08705(19) 0.2638(4) 0.0397(11) Uani 1 1 d . . .
H9 H 0.4294 0.0805 0.3402 0.048 Uiso 1 1 calc R . .
C10 C 0.4647(2) 0.0669(2) 0.1759(4) 0.0530(14) Uani 1 1 d . . .
H10 H 0.5131 0.0463 0.1931 0.064 Uiso 1 1 calc R . .
C11 C 0.4436(3) 0.0770(2) 0.0655(4) 0.0577(14) Uani 1 1 d . . .
H11 H 0.4774 0.0633 0.0065 0.069 Uiso 1 1 calc R . .
C12 C 0.3735(3) 0.1070(2) 0.0408(4) 0.0521(12) Uani 1 1 d . . .
H12 H 0.3594 0.1147 -0.0355 0.063 Uiso 1 1 calc R . .
C13 C 0.3235(2) 0.1258(2) 0.1253(4) 0.0399(11) Uani 1 1 d . . .
H13 H 0.2747 0.1452 0.1066 0.048 Uiso 1 1 calc R . .
C14 C 0.2255(2) 0.09244(19) 0.6006(4) 0.0319(10) Uani 1 1 d . . .
C15 C 0.1599(2) 0.0500(2) 0.5848(4) 0.0408(11) Uani 1 1 d . . .
H15 H 0.1383 0.0459 0.5118 0.049 Uiso 1 1 calc R . .
C16 C 0.1258(2) 0.0135(2) 0.6748(4) 0.0452(12) Uani 1 1 d . . .
H16 H 0.0813 -0.0158 0.6631 0.054 Uiso 1 1 calc R . .
C17 C 0.1563(3) 0.0194(2) 0.7818(4) 0.0539(13) Uani 1 1 d . . .
H17 H 0.1328 -0.0054 0.8436 0.065 Uiso 1 1 calc R . .
C18 C 0.2210(3) 0.0617(2) 0.7977(4) 0.0562(13) Uani 1 1 d . . .
H18 H 0.2425 0.0661 0.8706 0.067 Uiso 1 1 calc R . .
C19 C 0.2551(2) 0.0981(2) 0.7062(4) 0.0429(11) Uani 1 1 d . . .
H19 H 0.2997 0.1273 0.7178 0.051 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 0.0181 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'
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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 RH1 N1 2 . . 174.97(18) y
N1 RH1 N1 2 . 3 89.887(8) y
N1 RH1 N1 . . 3 89.891(8) y
N1 RH1 N1 2 . 4 89.889(8) y
N1 RH1 N1 . . 4 89.891(8) y
N1 RH1 N1 3 . 4 174.97(18) y
N1 RH1 RH2 2 . . 87.48(9) y
N1 RH1 RH2 . . . 87.48(9) y
N1 RH1 RH2 3 . . 87.48(9) y
N1 RH1 RH2 4 . . 87.48(9) y
N2 RH2 N2 2 . 3 89.903(8) y
N2 RH2 N2 2 . 4 89.902(8) y
N2 RH2 N2 3 . 4 175.26(18) y
N2 RH2 N2 2 . . 175.26(18) y
N2 RH2 N2 3 . . 89.901(7) y
N2 RH2 N2 4 . . 89.902(8) y
N2 RH2 RH1 2 . . 87.63(9) y
N2 RH2 RH1 3 . . 87.63(9) y
N2 RH2 RH1 4 . . 87.63(9) y
N2 RH2 RH1 . . . 87.63(9) y
C1 N1 C8 . . . 120.8(3) y
C1 N1 RH1 . . . 119.6(2) y
C8 N1 RH1 . . . 119.1(2) y
C1 N2 C14 . . . 121.5(3) y
C1 N2 RH2 . . . 120.6(2) y
C14 N2 RH2 . . . 116.9(2) y
C5 N9 H9A . . . 120 ?
C5 N9 H9B . . . 120 ?
H9A N9 H9B . . . 120 ?
N2 C1 N1 . . . 118.7(3) y
N2 C1 C2 . . . 122.0(3) y
N1 C1 C2 . . . 119.2(4) y
C3 C2 C7 . . . 118.6(3) y
C3 C2 C1 . . . 122.4(4) y
C7 C2 C1 . . . 118.9(3) y
C2 C3 C4 . . . 120.4(4) y
C2 C3 H3 . . . 119.8 ?
C4 C3 H3 . . . 119.8 ?
C5 C4 C3 . . . 120.6(4) y
C5 C4 H4 . . . 119.7 ?
C3 C4 H4 . . . 119.7 ?
C4 C5 C6 . . . 119.4(4) y
C4 C5 N9 . . . 121.7(4) y
C6 C5 N9 . . . 118.9(4) y
C7 C6 C5 . . . 119.5(4) y
C7 C6 H6 . . . 120.2 ?
C5 C6 H6 . . . 120.2 ?
C6 C7 C2 . . . 121.4(4) y
C6 C7 H7 . . . 119.3 ?
C2 C7 H7 . . . 119.3 ?
C13 C8 C9 . . . 119.4(4) y
C13 C8 N1 . . . 120.1(3) y
C9 C8 N1 . . . 120.4(4) y
C8 C9 C10 . . . 118.9(4) y
C8 C9 H9 . . . 120.6 ?
C10 C9 H9 . . . 120.6 ?
C11 C10 C9 . . . 120.4(4) y
C11 C10 H10 . . . 119.8 ?
C9 C10 H10 . . . 119.8 ?
C10 C11 C12 . . . 119.7(4) y
C10 C11 H11 . . . 120.2 ?
C12 C11 H11 . . . 120.2 ?
C11 C12 C13 . . . 120.8(5) y
C11 C12 H12 . . . 119.6 ?
C13 C12 H12 . . . 119.6 ?
C8 C13 C12 . . . 120.7(4) y
C8 C13 H13 . . . 119.6 ?
C12 C13 H13 . . . 119.6 ?
C19 C14 C15 . . . 118.8(4) y
C19 C14 N2 . . . 120.1(3) y
C15 C14 N2 . . . 121.0(4) y
C16 C15 C14 . . . 120.4(4) y
C16 C15 H15 . . . 119.8 ?
C14 C15 H15 . . . 119.8 ?
C17 C16 C15 . . . 120.4(4) y
C17 C16 H16 . . . 119.8 ?
C15 C16 H16 . . . 119.8 ?
C18 C17 C16 . . . 119.3(4) y
C18 C17 H17 . . . 120.4 ?
C16 C17 H17 . . . 120.4 ?
C17 C18 C19 . . . 119.9(5) y
C17 C18 H18 . . . 120.1 ?
C19 C18 H18 . . . 120.1 ?
C14 C19 C18 . . . 121.2(4) y
C14 C19 H19 . . . 119.4 ?
C18 C19 H19 . . . 119.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 N1 . 2 2.048(3) y
Rh1 N1 . . 2.048(3) y
Rh1 N1 . 3 2.048(3) y
Rh1 N1 . 4 2.048(3) y
Rh1 Rh2 . . 2.3950(9) y
Rh2 N2 . 2 2.051(3) y
Rh2 N2 . 3 2.051(3) y
Rh2 N2 . 4 2.051(3) y
Rh2 N2 . . 2.051(3) y
N1 C1 . . 1.349(5) y
N1 C8 . . 1.430(5) y
N2 C1 . . 1.332(5) y
N2 C14 . . 1.425(5) y
N9 C5 . . 1.410(5) y
N9 H9a . . 0.88 ?
N9 H9b . . 0.88 ?
C1 C2 . . 1.488(5) y
C2 C3 . . 1.389(5) y
C2 C7 . . 1.394(5) y
C3 C4 . . 1.390(5) y
C3 H3 . . 0.95 ?
C4 C5 . . 1.378(6) y
C4 H4 . . 0.95 ?
C5 C6 . . 1.406(6) y
C6 C7 . . 1.375(5) y
C6 H6 . . 0.95 ?
C7 H7 . . 0.95 ?
C8 C13 . . 1.376(6) y
C8 C9 . . 1.405(5) y
C9 C10 . . 1.410(5) y
C9 H9 . . 0.95 ?
C10 C11 . . 1.376(6) y
C10 H10 . . 0.95 ?
C11 C12 . . 1.376(6) y
C11 H11 . . 0.95 ?
C12 C13 . . 1.377(6) y
C12 H12 . . 0.95 ?
C13 H13 . . 0.95 ?
C14 C19 . . 1.363(5) y
C14 C15 . . 1.390(5) y
C15 C16 . . 1.385(5) y
C15 H15 . . 0.95 ?
C16 C17 . . 1.384(6) y
C16 H16 . . 0.95 ?
C17 C18 . . 1.375(6) y
C17 H17 . . 0.95 ?
C18 C19 . . 1.398(6) y
C18 H18 . . 0.95 ?
C19 H19 . . 0.95 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 RH1 RH2 N2 2 . . 2 -17.60(11) ?
N1 RH1 RH2 N2 . . . 2 162.40(11) ?
N1 RH1 RH2 N2 3 . . 2 72.40(11) ?
N1 RH1 RH2 N2 4 . . 2 -107.60(11) ?
N1 RH1 RH2 N2 2 . . 3 -107.60(11) ?
N1 RH1 RH2 N2 . . . 3 72.40(11) ?
N1 RH1 RH2 N2 3 . . 3 -17.60(11) ?
N1 RH1 RH2 N2 4 . . 3 162.40(11) ?
N1 RH1 RH2 N2 2 . . 4 72.40(11) ?
N1 RH1 RH2 N2 . . . 4 -107.60(11) ?
N1 RH1 RH2 N2 3 . . 4 162.40(11) ?
N1 RH1 RH2 N2 4 . . 4 -17.60(11) ?
N1 RH1 RH2 N2 2 . . . 162.40(11) ?
N1 RH1 RH2 N2 . . . . -17.60(11) ?
N1 RH1 RH2 N2 3 . . . -107.60(11) ?
N1 RH1 RH2 N2 4 . . . 72.40(11) ?
N1 RH1 N1 C1 3 . . . 111.0(2) ?
N1 RH1 N1 C1 4 . . . -64.0(3) ?
RH2 RH1 N1 C1 . . . . 23.5(3) ?
N1 RH1 N1 C8 3 . . . -60.8(3) ?
N1 RH1 N1 C8 4 . . . 124.3(2) ?
RH2 RH1 N1 C8 . . . . -148.3(3) ?
N2 RH2 N2 C1 3 . . . -69.3(3) ?
N2 RH2 N2 C1 4 . . . 105.9(3) ?
RH1 RH2 N2 C1 . . . . 18.3(3) ?
N2 RH2 N2 C14 3 . . . 122.2(2) ?
N2 RH2 N2 C14 4 . . . -62.5(3) ?
RH1 RH2 N2 C14 . . . . -150.2(3) ?
C14 N2 C1 N1 . . . . 162.6(3) ?
RH2 N2 C1 N1 . . . . -5.4(5) ?
C14 N2 C1 C2 . . . . -15.8(5) ?
RH2 N2 C1 C2 . . . . 176.2(2) ?
C8 N1 C1 N2 . . . . 155.8(3) ?
RH1 N1 C1 N2 . . . . -15.7(4) ?
C8 N1 C1 C2 . . . . -25.7(5) ?
RH1 N1 C1 C2 . . . . 162.7(2) ?
N2 C1 C2 C3 . . . . -52.9(5) ?
N1 C1 C2 C3 . . . . 128.7(4) ?
N2 C1 C2 C7 . . . . 131.6(4) ?
N1 C1 C2 C7 . . . . -46.8(5) ?
C7 C2 C3 C4 . . . . 1.1(5) ?
C1 C2 C3 C4 . . . . -174.5(3) ?
C2 C3 C4 C5 . . . . -1.1(6) ?
C3 C4 C5 C6 . . . . -0.4(6) ?
C3 C4 C5 N9 . . . . 178.5(4) ?
C4 C5 C6 C7 . . . . 1.8(6) ?
N9 C5 C6 C7 . . . . -177.1(4) ?
C5 C6 C7 C2 . . . . -1.9(6) ?
C3 C2 C7 C6 . . . . 0.4(5) ?
C1 C2 C7 C6 . . . . 176.1(3) ?
C1 N1 C8 C13 . . . . 138.2(4) ?
RH1 N1 C8 C13 . . . . -50.2(4) ?
C1 N1 C8 C9 . . . . -45.4(5) ?
RH1 N1 C8 C9 . . . . 126.2(3) ?
C13 C8 C9 C10 . . . . 0.1(5) ?
N1 C8 C9 C10 . . . . -176.3(3) ?
C8 C9 C10 C11 . . . . 0.4(6) ?
C9 C10 C11 C12 . . . . 0.0(7) ?
C10 C11 C12 C13 . . . . -1.1(7) ?
C9 C8 C13 C12 . . . . -1.2(6) ?
N1 C8 C13 C12 . . . . 175.2(3) ?
C11 C12 C13 C8 . . . . 1.7(7) ?
C1 N2 C14 C19 . . . . 125.3(4) ?
RH2 N2 C14 C19 . . . . -66.3(4) ?
C1 N2 C14 C15 . . . . -59.3(5) ?
RH2 N2 C14 C15 . . . . 109.0(3) ?
C19 C14 C15 C16 . . . . -0.7(6) ?
N2 C14 C15 C16 . . . . -176.1(3) ?
C14 C15 C16 C17 . . . . 0.6(6) ?
C15 C16 C17 C18 . . . . -0.3(6) ?
C16 C17 C18 C19 . . . . 0.2(7) ?
C15 C14 C19 C18 . . . . 0.5(6) ?
N2 C14 C19 C18 . . . . 176.0(3) ?
C17 C18 C19 C14 . . . . -0.2(7) ?
