#------------------------------------------------------------------------------
#$Date: 2018-08-07 21:17:42 +0300 (Tue, 07 Aug 2018) $
#$Revision: 209454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/33/7023301.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_7023301
loop_
_publ_author_name
'Bailey, Philip J.'
'Bell, Nicola L.'
'Nichol, Gary S.'
_publ_section_title
;
 Homoleptic 'sandwich' complexes of substituted tris(methimazolyl)borate
 ligands with ruthenium, rhodium and palladium.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11281
_journal_page_last               11294
_journal_paper_doi               10.1039/c3dt51150b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C42 H56 B2 F18 N18 P3 Rh S6'
_chemical_formula_weight         1564.85
_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
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_cell_angle_alpha                99.986(3)
_cell_angle_beta                 91.995(3)
_cell_angle_gamma                90.774(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7354(3)
_cell_length_b                   9.9613(3)
_cell_length_c                   16.6355(7)
_cell_measurement_reflns_used    18977
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.7583
_cell_measurement_theta_min      4.5042
_cell_volume                     1587.55(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6297
_diffrn_reflns_theta_full        73.92
_diffrn_reflns_theta_max         73.92
_diffrn_reflns_theta_min         4.51
_exptl_absorpt_coefficient_mu    5.652
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.139
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.3363
_exptl_crystal_size_mid          0.1325
_exptl_crystal_size_min          0.0883
_platon_squeeze_details
;
;
_refine_diff_density_max         0.680
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0277
_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)+(0.0426P)²+1.2688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                6197
_reflns_number_total             6297
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt51150b.txt
_cod_data_source_block           pb2005-sr
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
;
_cod_database_code               7023301
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
Rh01 Rh 0.0000 0.0000 0.0000 0.01260(6) Uani 1 2 d S
S002 S -0.20089(4) 0.12464(4) 0.04084(3) 0.01530(10) Uani 1 1 d .
S003 S 0.16345(4) 0.18555(4) 0.03496(3) 0.01551(10) Uani 1 1 d .
P1 P 0.49853(5) 0.48884(5) 0.20030(3) 0.02251(12) Uani 1 1 d .
S001 S 0.02330(4) -0.07996(4) 0.12611(3) 0.01570(10) Uani 1 1 d .
P2 P 0.5000 0.0000 0.5000 0.0716(4) Uani 1 2 d S
N007 N 0.0460(2) 0.9153(2) 0.35319(12) 0.0344(4) Uani 1 1 d .
F12 F 0.45711(14) 0.40155(14) 0.11311(8) 0.0353(3) Uani 1 1 d .
F16 F 0.45317(13) 0.62588(13) 0.16961(8) 0.0304(3) Uani 1 1 d .
F14 F 0.34590(14) 0.46735(15) 0.22969(10) 0.0399(3) Uani 1 1 d .
N3 N 0.14204(16) 0.20287(16) 0.20336(9) 0.0150(3) Uani 1 1 d .
F15 F 0.54588(14) 0.35277(14) 0.23214(9) 0.0352(3) Uani 1 1 d .
F11 F 0.65128(13) 0.50945(13) 0.17106(9) 0.0321(3) Uani 1 1 d .
F13 F 0.54043(15) 0.57679(14) 0.28813(8) 0.0365(3) Uani 1 1 d .
N8 N -0.19667(16) -0.06384(16) 0.22116(10) 0.0177(3) Uani 1 1 d .
N7 N -0.10064(15) 0.13792(16) 0.22759(9) 0.0152(3) Uani 1 1 d .
N4 N 0.33568(16) 0.12312(17) 0.15487(10) 0.0189(3) Uani 1 1 d .
C10 C 0.3376(2) 0.1118(2) 0.23611(12) 0.0211(4) Uani 1 1 d .
H10 H 0.4091 0.0786 0.2651 0.025 Uiso 1 1 calc R
N1 N -0.00753(16) 0.37669(16) 0.29121(9) 0.0163(3) Uani 1 1 d .
N5 N -0.05312(15) 0.33037(16) 0.14330(9) 0.0150(3) Uani 1 1 d .
F22 F 0.4257(3) 0.0590(4) 0.42697(15) 0.1091(10) Uani 1 1 d .
C17 C -0.2284(2) -0.2096(2) 0.19923(14) 0.0262(4) Uani 1 1 d .
H17A H -0.2434 -0.2333 0.1411 0.039 Uiso 1 1 calc R
H17B H -0.3097 -0.2309 0.2259 0.039 Uiso 1 1 calc R
H17C H -0.1528 -0.2603 0.2163 0.039 Uiso 1 1 calc R
N6 N -0.15996(16) 0.39404(16) 0.03910(10) 0.0171(3) Uani 1 1 d .
C13 C -0.2558(2) 0.3946(2) -0.03044(13) 0.0240(4) Uani 1 1 d .
H13A H -0.2392 0.3177 -0.0721 0.036 Uiso 1 1 calc R
H13B H -0.2428 0.4772 -0.0519 0.036 Uiso 1 1 calc R
H13C H -0.3484 0.3895 -0.0130 0.036 Uiso 1 1 calc R
C7 C -0.1660(3) 0.7958(2) 0.48201(15) 0.0359(5) Uani 1 1 d .
H7A H -0.1882 0.8254 0.4312 0.054 Uiso 1 1 calc R
H7B H -0.1529 0.8739 0.5245 0.054 Uiso 1 1 calc R
H7C H -0.2398 0.7396 0.4953 0.054 Uiso 1 1 calc R
N2 N -0.0398(2) 0.71760(18) 0.47440(11) 0.0262(4) Uani 1 1 d .
C5 C -0.0289(2) 0.6089(2) 0.41584(12) 0.0219(4) Uani 1 1 d .
C12 C -0.13822(18) 0.28684(19) 0.07726(11) 0.0155(3) Uani 1 1 d .
C15 C -0.0170(2) 0.46602(19) 0.14217(12) 0.0181(4) Uani 1 1 d .
H15 H 0.0437 0.5199 0.1790 0.022 Uiso 1 1 calc R
C1 C 0.1023(2) 0.4274(2) 0.34060(12) 0.0192(4) Uani 1 1 d .
H1 H 0.1864 0.3849 0.3323 0.023 Uiso 1 1 calc R
C3 C 0.0953(2) 0.5377(2) 0.40180(12) 0.0222(4) Uani 1 1 d .
H3 H 0.1731 0.5664 0.4347 0.027 Uiso 1 1 calc R
C16 C -0.09419(18) 0.00344(19) 0.19204(11) 0.0159(4) Uani 1 1 d .
C18 C -0.26897(19) 0.0250(2) 0.27580(12) 0.0199(4) Uani 1 1 d .
H18 H -0.3435 0.0032 0.3049 0.024 Uiso 1 1 calc R
C11 C 0.21719(19) 0.1576(2) 0.26582(12) 0.0185(4) Uani 1 1 d .
H11 H 0.1890 0.1588 0.3188 0.022 Uiso 1 1 calc R
F21 F 0.5324(2) -0.1353(3) 0.43861(17) 0.1126(11) Uani 1 1 d .
C4 C -0.1418(2) 0.5588(2) 0.36203(12) 0.0215(4) Uani 1 1 d .
H4 H -0.2260 0.6019 0.3674 0.026 Uiso 1 1 calc R
C9 C 0.4480(2) 0.0810(2) 0.10052(13) 0.0245(4) Uani 1 1 d .
H9A H 0.4436 -0.0161 0.0833 0.037 Uiso 1 1 calc R
H9B H 0.5344 0.1067 0.1290 0.037 Uiso 1 1 calc R
H9C H 0.4398 0.1248 0.0536 0.037 Uiso 1 1 calc R
C20 C 0.1387(2) 0.8596(2) 0.32557(14) 0.0286(5) Uani 1 1 d .
C14 C -0.0846(2) 0.50549(19) 0.07891(12) 0.0195(4) Uani 1 1 d .
H14 H -0.0813 0.5917 0.0646 0.023 Uiso 1 1 calc R
C2 C -0.12695(19) 0.4480(2) 0.30262(12) 0.0188(4) Uani 1 1 d .
H2 H -0.2022 0.4189 0.2677 0.023 Uiso 1 1 calc R
C6 C 0.0792(3) 0.7703(2) 0.52669(14) 0.0349(5) Uani 1 1 d .
H6A H 0.1177 0.6984 0.5514 0.052 Uiso 1 1 calc R
H6B H 0.0512 0.8425 0.5685 0.052 Uiso 1 1 calc R
H6C H 0.1470 0.8046 0.4945 0.052 Uiso 1 1 calc R
B1 B -0.0041(2) 0.2577(2) 0.21385(12) 0.0151(4) Uani 1 1 d .
C8 C 0.21527(18) 0.17527(19) 0.13433(11) 0.0159(4) Uani 1 1 d .
F23 F 0.3598(3) -0.0607(4) 0.5193(2) 0.1194(11) Uani 1 1 d .
C19 C -0.21165(19) 0.1492(2) 0.27917(12) 0.0182(4) Uani 1 1 d .
H19 H -0.2409 0.2294 0.3106 0.022 Uiso 1 1 calc R
C21 C 0.2579(3) 0.7889(3) 0.29000(18) 0.0405(6) Uani 1 1 d .
H21A H 0.2747 0.8160 0.2385 0.061 Uiso 1 1 calc R
H21B H 0.2408 0.6923 0.2818 0.061 Uiso 1 1 calc R
H21C H 0.3368 0.8120 0.3262 0.061 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
B B 0.0090 0.0039 '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
S001 Rh01 S001 180.00(3) 2 .
S001 Rh01 S002 92.554(15) 2 2
S001 Rh01 S002 87.446(15) . 2
S001 Rh01 S002 87.446(15) 2 .
S001 Rh01 S002 92.554(15) . .
S002 Rh01 S002 180.000(11) 2 .
S001 Rh01 S003 95.963(15) 2 2
S001 Rh01 S003 84.037(15) . 2
S002 Rh01 S003 97.428(15) 2 2
S002 Rh01 S003 82.572(15) . 2
S001 Rh01 S003 84.038(15) 2 .
S001 Rh01 S003 95.962(15) . .
S002 Rh01 S003 82.572(15) 2 .
S002 Rh01 S003 97.428(15) . .
S003 Rh01 S003 180.000(14) 2 .
C12 S002 Rh01 103.57(6) . .
C8 S003 Rh01 103.10(6) . .
F12 P1 F16 90.66(7) . .
F12 P1 F11 90.17(8) . .
F16 P1 F11 90.05(7) . .
F12 P1 F14 89.79(8) . .
F16 P1 F14 90.29(8) . .
F11 P1 F14 179.66(8) . .
F12 P1 F13 179.94(10) . .
F16 P1 F13 89.35(7) . .
F11 P1 F13 89.77(8) . .
F14 P1 F13 90.26(8) . .
F12 P1 F15 90.18(8) . .
F16 P1 F15 179.05(8) . .
F11 P1 F15 89.49(7) . .
F14 P1 F15 90.17(8) . .
F13 P1 F15 89.81(8) . .
C16 S001 Rh01 108.27(6) . .
F23 P2 F23 180.00(9) . 2_656
F23 P2 F21 88.84(17) . 2_656
F23 P2 F21 91.16(17) 2_656 2_656
F23 P2 F21 91.16(17) . .
F23 P2 F21 88.84(17) 2_656 .
F21 P2 F21 180.000(1) 2_656 .
F23 P2 F22 89.15(18) . .
F23 P2 F22 90.85(18) 2_656 .
F21 P2 F22 90.30(15) 2_656 .
F21 P2 F22 89.70(15) . .
F23 P2 F22 90.85(18) . 2_656
F23 P2 F22 89.15(18) 2_656 2_656
F21 P2 F22 89.70(15) 2_656 2_656
F21 P2 F22 90.30(15) . 2_656
F22 P2 F22 180.00(11) . 2_656
C8 N3 C11 107.73(15) . .
C8 N3 B1 129.11(15) . .
C11 N3 B1 122.81(15) . .
C16 N8 C18 109.92(16) . .
C16 N8 C17 126.00(17) . .
C18 N8 C17 124.08(17) . .
C16 N7 C19 106.97(15) . .
C16 N7 B1 127.36(15) . .
C19 N7 B1 125.67(15) . .
C8 N4 C10 109.50(16) . .
C8 N4 C9 126.57(17) . .
C10 N4 C9 123.91(16) . .
C11 C10 N4 107.32(17) . .
C1 N1 C2 116.10(16) . .
C1 N1 B1 125.99(16) . .
C2 N1 B1 117.21(15) . .
C12 N5 C15 107.53(15) . .
C12 N5 B1 130.85(16) . .
C15 N5 B1 121.53(15) . .
C12 N6 C14 109.59(15) . .
C12 N6 C13 125.23(17) . .
C14 N6 C13 125.07(16) . .
C5 N2 C6 120.6(2) . .
C5 N2 C7 120.99(19) . .
C6 N2 C7 118.10(18) . .
N2 C5 C3 122.72(19) . .
N2 C5 C4 121.6(2) . .
C3 C5 C4 115.63(18) . .
N6 C12 N5 107.47(16) . .
N6 C12 S002 123.81(14) . .
N5 C12 S002 128.57(14) . .
C14 C15 N5 108.38(17) . .
N1 C1 C3 123.29(18) . .
C1 C3 C5 120.85(18) . .
N8 C16 N7 107.48(16) . .
N8 C16 S001 121.94(14) . .
N7 C16 S001 130.48(14) . .
C19 C18 N8 106.99(17) . .
C10 C11 N3 107.93(17) . .
C2 C4 C5 120.09(19) . .
N007 C20 C21 179.6(3) . .
C15 C14 N6 106.93(17) . .
C4 C2 N1 123.92(18) . .
N3 B1 N5 112.83(15) . .
N3 B1 N7 108.01(15) . .
N5 B1 N7 114.12(15) . .
N3 B1 N1 110.32(14) . .
N5 B1 N1 102.37(14) . .
N7 B1 N1 109.05(14) . .
N4 C8 N3 107.35(16) . .
N4 C8 S003 123.79(15) . .
N3 C8 S003 128.55(14) . .
C18 C19 N7 108.62(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh01 S001 2.3746(4) 2
Rh01 S001 2.3746(4) .
Rh01 S002 2.3862(4) 2
Rh01 S002 2.3862(4) .
Rh01 S003 2.4021(4) 2
Rh01 S003 2.4021(4) .
S002 C12 1.7199(19) .
S003 C8 1.7320(19) .
P1 F12 1.5920(14) .
P1 F16 1.6004(13) .
P1 F11 1.6021(13) .
P1 F14 1.6035(14) .
P1 F13 1.6044(14) .
P1 F15 1.6060(14) .
S001 C16 1.7316(19) .
P2 F23 1.551(3) .
P2 F23 1.551(3) 2_656
P2 F21 1.586(3) 2_656
P2 F21 1.586(3) .
P2 F22 1.594(3) .
P2 F22 1.594(3) 2_656
N007 C20 1.135(3) .
N3 C8 1.362(2) .
N3 C11 1.392(2) .
N3 B1 1.535(2) .
N8 C16 1.344(2) .
N8 C18 1.374(3) .
N8 C17 1.460(3) .
N7 C16 1.370(2) .
N7 C19 1.397(2) .
N7 B1 1.562(3) .
N4 C8 1.346(2) .
N4 C10 1.375(3) .
N4 C9 1.463(2) .
C10 C11 1.343(3) .
N1 C1 1.362(2) .
N1 C2 1.372(2) .
N1 B1 1.593(2) .
N5 C12 1.358(2) .
N5 C15 1.395(2) .
N5 B1 1.547(2) .
N6 C12 1.349(2) .
N6 C14 1.378(3) .
N6 C13 1.462(2) .
C7 N2 1.461(3) .
N2 C5 1.333(3) .
N2 C6 1.459(3) .
C5 C3 1.416(3) .
C5 C4 1.421(3) .
C15 C14 1.341(3) .
C1 C3 1.366(3) .
C18 C19 1.342(3) .
C4 C2 1.361(3) .
C20 C21 1.455(3) .
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
_platon_squeeze_void_content
1 0.500 0.500 0.500 103 26 ' '
