#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:33:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179334 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/31/4323116.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_4323116
loop_
_publ_author_name
'Parimal Paul'
'Beena Tyagi'
'Anvarhusen K. Bilakhiya'
'Mohan M. Bhadbhade'
'Eringathodi Suresh'
'G. Ramachandraiah'
_publ_section_title
;
 Synthesis and Characterization of Rhodium Complexes Containing
 2,4,6-Tris(2-pyridyl)-1,3,5-triazine and Its Metal-Promoted Hydrolytic
 Products: Potential Uses of the New Complexes in Electrocatalytic
 Reduction of Carbon Dioxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5733
_journal_page_last               5742
_journal_paper_doi               10.1021/ic9709739
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         '[Rh(C12H8N3O2)(C15H11N3)][PF6]2.CH3CN'
_chemical_formula_sum            'C29 H22 F12 N7 O2 P2 Rh'
_chemical_formula_weight         893.39
_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
_cell_angle_alpha                82.480(10)
_cell_angle_beta                 71.810(10)
_cell_angle_gamma                75.100(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5810(10)
_cell_length_b                   12.933(2)
_cell_length_c                   14.493(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      13
_cell_volume                     1646.2(4)
_computing_cell_refinement       CAD4-PC
_computing_data_collection       CAD4-PC
_computing_data_reduction        NRCVAX
_computing_molecular_graphics    ORTEP
_computing_publication_material  'SHELXL-93 and CSU'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       'Omega / 2-theta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5788
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        nil
_diffrn_standards_interval_time  'every 1 h'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       plates
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0010(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         5787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_obs          0.0303
_refine_ls_shift/esd_max         -0.010
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0469P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0837
_refine_ls_wR_factor_obs         0.0821
_reflns_number_observed          5424
_reflns_number_total             5788
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9709739_2.cif
_cod_data_source_block           pal(Complex4)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1646(2)
_cod_database_code               4323116
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Rh1 Rh 0.42830(2) 0.212134(15) 0.193871(13) 0.02856(9) Uani 1 d . .
N1 N 0.2482(2) 0.2806(2) 0.1420(2) 0.0339(5) Uani 1 d . .
N2 N 0.5109(2) 0.1525(2) 0.0617(2) 0.0343(5) Uani 1 d . .
N3 N 0.6336(2) 0.1262(2) 0.2048(2) 0.0346(5) Uani 1 d . .
N4 N 0.3267(2) 0.0922(2) 0.2671(2) 0.0337(5) Uani 1 d . .
N5 N 0.3411(2) 0.2696(2) 0.3242(2) 0.0324(5) Uani 1 d . .
N6 N 0.5011(2) 0.3525(2) 0.1669(2) 0.0331(5) Uani 1 d . .
O1 O 0.4509(3) 0.1589(2) -0.08247(15) 0.0547(6) Uani 1 d . .
O2 O 0.7146(2) 0.0306(2) -0.0300(2) 0.0555(6) Uani 1 d . .
C1 C 0.1179(3) 0.3459(2) 0.1868(2) 0.0429(6) Uani 1 d . .
H1 H 0.1034(3) 0.3663(2) 0.2489(2) 0.051 Uiso 1 calc R .
C2 C 0.0041(4) 0.3837(3) 0.1426(3) 0.0547(8) Uani 1 d . .
H2 H -0.0853(4) 0.4299(3) 0.1744(3) 0.066 Uiso 1 calc R .
C3 C 0.0247(4) 0.3525(3) 0.0514(3) 0.0577(8) Uani 1 d . .
H3 H -0.0516(4) 0.3760(3) 0.0214(3) 0.069 Uiso 1 calc R .
C4 C 0.1602(3) 0.2855(3) 0.0045(2) 0.0483(7) Uani 1 d . .
H4 H 0.1764(3) 0.2639(3) -0.0575(2) 0.058 Uiso 1 calc R .
C5 C 0.2702(3) 0.2517(2) 0.0510(2) 0.0365(6) Uani 1 d . .
C6 C 0.4209(3) 0.1812(2) 0.0010(2) 0.0370(6) Uani 1 d . .
C7 C 0.6497(3) 0.0806(2) 0.0419(2) 0.0377(6) Uani 1 d . .
C8 C 0.7160(3) 0.0690(2) 0.1254(2) 0.0371(6) Uani 1 d . .
C9 C 0.8566(3) 0.0051(3) 0.1198(2) 0.0486(7) Uani 1 d . .
H9 H 0.9092(3) -0.0365(3) 0.0666(2) 0.058 Uiso 1 calc R .
C10 C 0.9194(4) 0.0033(3) 0.1944(3) 0.0576(8) Uani 1 d . .
H10 H 1.0157(4) -0.0380(3) 0.1910(3) 0.069 Uiso 1 calc R .
C11 C 0.8374(4) 0.0631(3) 0.2729(3) 0.0572(9) Uani 1 d . .
H11 H 0.8786(4) 0.0640(3) 0.3230(3) 0.069 Uiso 1 calc R .
C12 C 0.6926(4) 0.1226(2) 0.2777(2) 0.0457(7) Uani 1 d . .
H12 H 0.6358(4) 0.1607(2) 0.3325(2) 0.055 Uiso 1 calc R .
C13 C 0.3259(3) 0.0023(2) 0.2310(2) 0.0406(6) Uani 1 d . .
H13 H 0.3722(3) -0.0084(2) 0.1652(2) 0.049 Uiso 1 calc R .
C14 C 0.2580(4) -0.0748(2) 0.2891(3) 0.0502(7) Uani 1 d . .
H14 H 0.2572(4) -0.1363(2) 0.2627(3) 0.060 Uiso 1 calc R .
C15 C 0.1914(4) -0.0598(3) 0.3867(3) 0.0552(8) Uani 1 d . .
H15 H 0.1471(4) -0.1118(3) 0.4272(3) 0.066 Uiso 1 calc R .
C16 C 0.1909(4) 0.0334(3) 0.4242(2) 0.0505(7) Uani 1 d . .
H16 H 0.1456(4) 0.0445(3) 0.4900(2) 0.061 Uiso 1 calc R .
C17 C 0.2575(3) 0.1096(2) 0.3637(2) 0.0369(6) Uani 1 d . .
C18 C 0.2592(3) 0.2129(2) 0.3952(2) 0.0370(6) Uani 1 d . .
C19 C 0.1842(4) 0.2571(3) 0.4842(2) 0.0478(7) Uani 1 d . .
H19 H 0.1273(4) 0.2192(3) 0.5345(2) 0.057 Uiso 1 calc R .
C20 C 0.1950(4) 0.3583(3) 0.4973(2) 0.0546(8) Uani 1 d . .
H20 H 0.1432(4) 0.3894(3) 0.5564(2) 0.066 Uiso 1 calc R .
C21 C 0.2828(4) 0.4145(3) 0.4227(2) 0.0483(7) Uani 1 d . .
H21 H 0.2916(4) 0.4822(3) 0.4318(2) 0.058 Uiso 1 calc R .
C22 C 0.3560(3) 0.3673(2) 0.3354(2) 0.0361(6) Uani 1 d . .
C23 C 0.4516(3) 0.4128(2) 0.2466(2) 0.0356(6) Uani 1 d . .
C24 C 0.4894(4) 0.5091(2) 0.2430(2) 0.0471(7) Uani 1 d . .
H24 H 0.4558(4) 0.5490(2) 0.2979(2) 0.056 Uiso 1 calc R .
C25 C 0.5782(4) 0.5457(3) 0.1563(3) 0.0534(8) Uani 1 d . .
H25 H 0.6041(4) 0.6110(3) 0.1522(3) 0.064 Uiso 1 calc R .
C26 C 0.6279(3) 0.4853(2) 0.0765(2) 0.0478(7) Uani 1 d . .
H26 H 0.6879(3) 0.5093(2) 0.0180(2) 0.057 Uiso 1 calc R .
C27 C 0.5883(3) 0.3887(2) 0.0834(2) 0.0404(6) Uani 1 d . .
H27 H 0.6226(3) 0.3477(2) 0.0291(2) 0.048 Uiso 1 calc R .
P1 P 1.09560(10) 0.66986(7) 0.20256(6) 0.0506(2) Uani 1 d . .
F1 F 0.9957(4) 0.7603(2) 0.2742(2) 0.1094(10) Uani 1 d . .
F2 F 1.2404(3) 0.7031(3) 0.2023(3) 0.1257(13) Uani 1 d . .
F3 F 1.0834(4) 0.7520(2) 0.1126(2) 0.1189(11) Uani 1 d . .
F4 F 1.1981(3) 0.5786(2) 0.1313(2) 0.0945(9) Uani 1 d . .
F5 F 0.9525(3) 0.6351(3) 0.1980(3) 0.1243(12) Uani 1 d . .
F6 F 1.1041(4) 0.5862(2) 0.2897(2) 0.1069(10) Uani 1 d . .
P2 P 0.76381(10) 0.32762(7) 0.42699(7) 0.0523(2) Uani 1 d . .
F7 F 0.8675(3) 0.4101(2) 0.3950(2) 0.0961(8) Uani 1 d . .
F8 F 0.7745(4) 0.3233(2) 0.5340(2) 0.1046(10) Uani 1 d . .
F9 F 0.9071(3) 0.2326(2) 0.3987(3) 0.1080(10) Uani 1 d . .
F10 F 0.6655(4) 0.2407(3) 0.4603(2) 0.1111(11) Uani 1 d . .
F11 F 0.7498(3) 0.3314(2) 0.3200(2) 0.0887(8) Uani 1 d . .
F12 F 0.6223(3) 0.4224(3) 0.4547(3) 0.1345(14) Uani 1 d . .
C2' C 0.4071(6) 0.1592(5) 0.6413(5) 0.094(2) Uani 1 d . .
C1' C 0.4060(6) 0.2564(5) 0.6770(4) 0.103(2) Uani 1 d . .
H1'1 H 0.4209(48) 0.2425(7) 0.7404(14) 0.154 Uiso 1 calc R .
H1'2 H 0.3107(19) 0.3058(13) 0.6812(30) 0.154 Uiso 1 calc R .
H1'3 H 0.4857(31) 0.2867(18) 0.6336(17) 0.154 Uiso 1 calc R .
N1' N 0.4103(7) 0.0817(5) 0.6100(5) 0.140(2) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N5 Rh1 N2 178.24(8) . . ?
N5 Rh1 N3 99.98(9) . . ?
N2 Rh1 N3 81.25(9) . . ?
N5 Rh1 N1 97.40(9) . . ?
N2 Rh1 N1 81.37(9) . . ?
N3 Rh1 N1 162.62(9) . . ?
N5 Rh1 N4 80.27(9) . . ?
N2 Rh1 N4 98.48(9) . . ?
N3 Rh1 N4 91.53(9) . . ?
N1 Rh1 N4 91.27(9) . . ?
N5 Rh1 N6 80.10(9) . . ?
N2 Rh1 N6 101.16(9) . . ?
N3 Rh1 N6 91.36(9) . . ?
N1 Rh1 N6 91.75(9) . . ?
N4 Rh1 N6 160.36(9) . . ?
C1 N1 C5 119.4(2) . . ?
C1 N1 Rh1 128.1(2) . . ?
C5 N1 Rh1 112.4(2) . . ?
C6 N2 C7 125.5(2) . . ?
C6 N2 Rh1 117.2(2) . . ?
C7 N2 Rh1 117.1(2) . . ?
C12 N3 C8 119.3(2) . . ?
C12 N3 Rh1 127.8(2) . . ?
C8 N3 Rh1 112.9(2) . . ?
C13 N4 C17 120.0(2) . . ?
C13 N4 Rh1 127.1(2) . . ?
C17 N4 Rh1 112.9(2) . . ?
C22 N5 C18 123.4(2) . . ?
C22 N5 Rh1 118.2(2) . . ?
C18 N5 Rh1 118.1(2) . . ?
C27 N6 C23 119.1(2) . . ?
C27 N6 Rh1 128.0(2) . . ?
C23 N6 Rh1 112.9(2) . . ?
N1 C1 C2 121.3(3) . . ?
C3 C2 C1 119.4(3) . . ?
C2 C3 C4 119.4(3) . . ?
C5 C4 C3 118.9(3) . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 118.0(2) . . ?
C4 C5 C6 120.4(3) . . ?
O1 C6 N2 128.1(3) . . ?
O1 C6 C5 121.0(2) . . ?
N2 C6 C5 110.9(2) . . ?
O2 C7 N2 127.7(3) . . ?
O2 C7 C8 121.6(3) . . ?
N2 C7 C8 110.7(2) . . ?
N3 C8 C9 121.4(3) . . ?
N3 C8 C7 117.8(2) . . ?
C9 C8 C7 120.8(3) . . ?
C8 C9 C10 119.3(3) . . ?
C11 C10 C9 118.9(3) . . ?
C10 C11 C12 119.8(3) . . ?
N3 C12 C11 121.1(3) . . ?
N4 C13 C14 121.5(3) . . ?
C15 C14 C13 119.3(3) . . ?
C14 C15 C16 119.4(3) . . ?
C17 C16 C15 119.8(3) . . ?
N4 C17 C16 120.0(3) . . ?
N4 C17 C18 115.7(2) . . ?
C16 C17 C18 124.3(3) . . ?
N5 C18 C19 118.9(3) . . ?
N5 C18 C17 112.8(2) . . ?
C19 C18 C17 128.2(3) . . ?
C18 C19 C20 119.0(3) . . ?
C19 C20 C21 120.7(3) . . ?
C22 C21 C20 118.3(3) . . ?
N5 C22 C21 119.6(3) . . ?
N5 C22 C23 113.0(2) . . ?
C21 C22 C23 127.4(3) . . ?
N6 C23 C24 121.4(3) . . ?
N6 C23 C22 115.6(2) . . ?
C24 C23 C22 123.0(3) . . ?
C23 C24 C25 118.8(3) . . ?
C26 C25 C24 119.7(3) . . ?
C25 C26 C27 119.6(3) . . ?
N6 C27 C26 121.3(3) . . ?
F2 P1 F6 92.7(2) . . ?
F2 P1 F5 177.5(2) . . ?
F6 P1 F5 88.7(2) . . ?
F2 P1 F1 90.2(2) . . ?
F6 P1 F1 91.0(2) . . ?
F5 P1 F1 91.9(2) . . ?
F2 P1 F3 89.4(2) . . ?
F6 P1 F3 177.7(2) . . ?
F5 P1 F3 89.2(2) . . ?
F1 P1 F3 90.0(2) . . ?
F2 P1 F4 89.0(2) . . ?
F6 P1 F4 88.5(2) . . ?
F5 P1 F4 88.9(2) . . ?
F1 P1 F4 179.1(2) . . ?
F3 P1 F4 90.5(2) . . ?
F12 P2 F7 89.5(2) . . ?
F12 P2 F9 179.6(2) . . ?
F7 P2 F9 90.1(2) . . ?
F12 P2 F8 88.4(2) . . ?
F7 P2 F8 89.5(2) . . ?
F9 P2 F8 91.7(2) . . ?
F12 P2 F10 92.7(2) . . ?
F7 P2 F10 177.4(2) . . ?
F9 P2 F10 87.7(2) . . ?
F8 P2 F10 89.39(15) . . ?
F12 P2 F11 91.1(2) . . ?
F7 P2 F11 91.6(2) . . ?
F9 P2 F11 88.8(2) . . ?
F8 P2 F11 178.8(2) . . ?
F10 P2 F11 89.58(15) . . ?
N1' C2' C1' 178.1(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 N5 1.971(2) . ?
Rh1 N2 2.004(2) . ?
Rh1 N3 2.038(2) . ?
Rh1 N1 2.044(2) . ?
Rh1 N4 2.045(2) . ?
Rh1 N6 2.057(2) . ?
N1 C1 1.338(4) . ?
N1 C5 1.355(3) . ?
N2 C6 1.371(3) . ?
N2 C7 1.382(3) . ?
N3 C12 1.336(4) . ?
N3 C8 1.360(3) . ?
N4 C13 1.339(3) . ?
N4 C17 1.370(3) . ?
N5 C22 1.343(3) . ?
N5 C18 1.344(3) . ?
N6 C27 1.342(4) . ?
N6 C23 1.367(3) . ?
O1 C6 1.209(3) . ?
O2 C7 1.206(3) . ?
C1 C2 1.385(4) . ?
C2 C3 1.373(5) . ?
C3 C4 1.387(5) . ?
C4 C5 1.373(4) . ?
C5 C6 1.511(4) . ?
C7 C8 1.508(4) . ?
C8 C9 1.371(4) . ?
C9 C10 1.386(5) . ?
C10 C11 1.368(5) . ?
C11 C12 1.388(4) . ?
C13 C14 1.378(4) . ?
C14 C15 1.375(5) . ?
C15 C16 1.383(5) . ?
C16 C17 1.377(4) . ?
C17 C18 1.472(4) . ?
C18 C19 1.382(4) . ?
C19 C20 1.382(5) . ?
C20 C21 1.394(5) . ?
C21 C22 1.376(4) . ?
C22 C23 1.477(4) . ?
C23 C24 1.374(4) . ?
C24 C25 1.381(5) . ?
C25 C26 1.370(5) . ?
C26 C27 1.379(4) . ?
P1 F2 1.553(3) . ?
P1 F6 1.560(3) . ?
P1 F5 1.570(3) . ?
P1 F1 1.576(3) . ?
P1 F3 1.585(3) . ?
P1 F4 1.585(2) . ?
P2 F12 1.561(3) . ?
P2 F7 1.571(2) . ?
P2 F9 1.574(3) . ?
P2 F8 1.579(3) . ?
P2 F10 1.582(3) . ?
P2 F11 1.592(3) . ?
C2' N1' 1.144(8) . ?
C2' C1' 1.416(8) . ?
