#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003743.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_7003743
loop_
_publ_author_name
'Adams, Christopher J.'
'Anderson, Kirsty M.'
'Charmant, Jonathan P. H.'
'Connelly, Neil G.'
'Field, Bevis A.'
'Hallett, Andrew J.'
'Horne, Mathew'
_publ_section_title
;
 Solid state and solution structures of rhodium and iridium
 poly(pyrazolyl)borate diene complexes
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              2680
_journal_page_last               2692
_journal_paper_doi               10.1039/b719223a
_journal_year                    2008
_chemical_formula_sum            'C23 H31.5 B N6.5 Rh'
_chemical_formula_weight         512.77
_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                94.624(2)
_cell_angle_beta                 111.348(2)
_cell_angle_gamma                118.521(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6855(11)
_cell_length_b                   10.8695(11)
_cell_length_c                   12.6391(13)
_cell_measurement_temperature    173(2)
_cell_volume                     1141.8(2)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12019
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0336
_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)+(0.0255P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                4114
_reflns_number_total             5191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719223a.txt
_cod_data_source_block           5
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C23 H31.50 B N6.50 Rh'
_cod_database_code               7003743
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
Rh1 Rh -0.50524(3) -0.32482(2) -0.65744(2) 0.01679(7) Uani 1 1 d . . .
B1 B -0.8089(4) -0.6457(3) -0.8414(3) 0.0196(7) Uani 1 1 d . . .
H1 H -0.914(3) -0.759(2) -0.909(2) 0.008(6) Uiso 1 1 d . . .
N5 N -0.6514(3) -0.3775(2) -0.84405(19) 0.0190(5) Uani 1 1 d . . .
N6 N -0.7782(3) -0.5227(2) -0.90346(19) 0.0186(5) Uani 1 1 d . . .
N3 N -0.7466(2) -0.4651(2) -0.66635(19) 0.0182(5) Uani 1 1 d . . .
N4 N -0.8437(2) -0.6079(2) -0.74075(19) 0.0178(5) Uani 1 1 d . . .
N1 N -0.5130(3) -0.5252(2) -0.72681(19) 0.0188(5) Uani 1 1 d . . .
N2 N -0.6584(2) -0.6534(2) -0.79337(19) 0.0178(5) Uani 1 1 d . . .
C14 C -0.5402(4) -0.1450(3) -0.8951(3) 0.0345(8) Uani 1 1 d . . .
H14A H -0.5338 -0.0897 -0.8261 0.052 Uiso 1 1 calc R . .
H14B H -0.5738 -0.1118 -0.9637 0.052 Uiso 1 1 calc R . .
H14C H -0.4347 -0.1283 -0.8759 0.052 Uiso 1 1 calc R . .
C15 C -0.6593(3) -0.3056(3) -0.9249(2) 0.0226(6) Uani 1 1 d . . .
C16 C -0.7887(3) -0.4015(3) -1.0349(2) 0.0240(6) Uani 1 1 d . . .
H16A H -0.8206 -0.3780 -1.1068 0.029 Uiso 1 1 calc R . .
C17 C -0.8620(3) -0.5380(3) -1.0193(2) 0.0206(6) Uani 1 1 d . . .
C18 C -1.0075(3) -0.6792(3) -1.1101(3) 0.0308(7) Uani 1 1 d . . .
H18A H -1.0870 -0.7208 -1.0804 0.046 Uiso 1 1 calc R . .
H18B H -0.9778 -0.7490 -1.1246 0.046 Uiso 1 1 calc R . .
H18C H -1.0531 -0.6606 -1.1848 0.046 Uiso 1 1 calc R . .
C9 C -0.7599(3) -0.3023(3) -0.5282(3) 0.0256(6) Uani 1 1 d . . .
H9A H -0.6864 -0.2235 -0.5487 0.038 Uiso 1 1 calc R . .
H9B H -0.7025 -0.2957 -0.4451 0.038 Uiso 1 1 calc R . .
H9C H -0.8493 -0.2920 -0.5376 0.038 Uiso 1 1 calc R . .
C10 C -0.8232(3) -0.4479(3) -0.6089(2) 0.0196(6) Uani 1 1 d . . .
C11 C -0.9690(3) -0.5813(3) -0.6446(2) 0.0213(6) Uani 1 1 d . . .
H11A H -1.0460 -0.6000 -0.6169 0.026 Uiso 1 1 calc R . .
C12 C -0.9789(3) -0.6799(3) -0.7274(2) 0.0202(6) Uani 1 1 d . . .
C13 C -1.1085(3) -0.8379(3) -0.7948(3) 0.0298(7) Uani 1 1 d . . .
H13A H -1.0631 -0.8984 -0.7802 0.045 Uiso 1 1 calc R . .
H13B H -1.1563 -0.8500 -0.8804 0.045 Uiso 1 1 calc R . .
H13C H -1.1911 -0.8689 -0.7679 0.045 Uiso 1 1 calc R . .
C19 C -0.2273(3) -0.4315(3) -0.6674(3) 0.0259(6) Uani 1 1 d . . .
H19A H -0.2167 -0.3379 -0.6729 0.039 Uiso 1 1 calc R . .
H19B H -0.1766 -0.4538 -0.7102 0.039 Uiso 1 1 calc R . .
H19C H -0.1746 -0.4239 -0.5833 0.039 Uiso 1 1 calc R . .
C20 C -0.4012(3) -0.5520(3) -0.7224(2) 0.0204(6) Uani 1 1 d . . .
C21 C -0.4759(3) -0.7000(3) -0.7837(2) 0.0244(6) Uani 1 1 d . . .
H21A H -0.4247 -0.7485 -0.7929 0.029 Uiso 1 1 calc R . .
C22 C -0.6388(3) -0.7621(3) -0.8285(2) 0.0225(6) Uani 1 1 d . . .
C23 C -0.7755(4) -0.9159(3) -0.9014(3) 0.0356(8) Uani 1 1 d . . .
H23A H -0.8469 -0.9523 -0.8643 0.053 Uiso 1 1 calc R . .
H23B H -0.7345 -0.9788 -0.9057 0.053 Uiso 1 1 calc R . .
H23C H -0.8350 -0.9176 -0.9822 0.053 Uiso 1 1 calc R . .
C1 C -0.4088(3) -0.2449(3) -0.4670(2) 0.0220(6) Uani 1 1 d . . .
H1A H -0.4667 -0.2972 -0.4220 0.026 Uiso 1 1 calc R . .
C2 C -0.3083(3) -0.2744(3) -0.4918(2) 0.0212(6) Uani 1 1 d . . .
H2A H -0.2871 -0.3502 -0.4665 0.025 Uiso 1 1 calc R . .
C5 C -0.1818(3) -0.1312(3) -0.4976(2) 0.0229(6) Uani 1 1 d . . .
H5A H -0.0816 -0.1229 -0.4906 0.028 Uiso 1 1 calc R . .
C4 C -0.2919(3) -0.1297(3) -0.6172(2) 0.0227(6) Uani 1 1 d . . .
H4A H -0.2565 -0.0976 -0.6787 0.027 Uiso 1 1 calc R . .
C3 C -0.3960(3) -0.0988(3) -0.5909(2) 0.0224(6) Uani 1 1 d . . .
H3A H -0.4399 -0.0436 -0.6328 0.027 Uiso 1 1 calc R . .
C6 C -0.3450(3) -0.0820(3) -0.4571(3) 0.0255(6) Uani 1 1 d . . .
H6A H -0.3814 -0.0329 -0.4163 0.031 Uiso 1 1 calc R . .
C7 C -0.1633(3) -0.0147(3) -0.4046(3) 0.0285(7) Uani 1 1 d . . .
H7A H -0.1152 -0.0166 -0.3219 0.034 Uiso 1 1 calc R . .
H7B H -0.1036 0.0862 -0.4089 0.034 Uiso 1 1 calc R . .
C98 C -0.5000 -0.5000 -1.0000 0.0394(12) Uani 1 2 d S . .
H98A H -0.5209 -0.4329 -1.0392 0.059 Uiso 0.50 1 calc PR . .
H98B H -0.4014 -0.4880 -0.9963 0.059 Uiso 0.50 1 calc PR . .
H98C H -0.4876 -0.4772 -0.9188 0.059 Uiso 0.50 1 calc PR . .
N99 N -0.7531(7) -0.7818(7) -1.1274(5) 0.0467(15) Uani 0.50 1 d P . .
C99 C -0.6476(8) -0.6669(8) -1.0749(6) 0.0345(15) Uani 0.50 1 d P . .
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'
B B 0.0013 0.0007 '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'
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
C4 Rh1 C3 40.50(11) . . ?
C4 Rh1 N5 104.28(10) . . ?
C3 Rh1 N5 104.01(10) . . ?
C4 Rh1 C1 79.79(10) . . ?
C3 Rh1 C1 66.27(10) . . ?
N5 Rh1 C1 160.25(9) . . ?
C4 Rh1 C2 66.37(10) . . ?
C3 Rh1 C2 79.62(10) . . ?
N5 Rh1 C2 161.38(9) . . ?
C1 Rh1 C2 37.56(10) . . ?
C4 Rh1 N1 113.05(10) . . ?
C3 Rh1 N1 153.55(9) . . ?
N5 Rh1 N1 80.70(8) . . ?
C1 Rh1 N1 115.93(9) . . ?
C2 Rh1 N1 88.24(9) . . ?
C4 Rh1 N3 156.12(9) . . ?
C3 Rh1 N3 115.68(9) . . ?
N5 Rh1 N3 80.97(8) . . ?
C1 Rh1 N3 87.93(9) . . ?
C2 Rh1 N3 114.31(9) . . ?
N1 Rh1 N3 90.72(8) . . ?
N4 B1 N2 111.5(2) . . ?
N4 B1 N6 108.7(2) . . ?
N2 B1 N6 108.3(2) . . ?
C15 N5 N6 106.3(2) . . ?
C15 N5 Rh1 137.25(19) . . ?
N6 N5 Rh1 116.42(15) . . ?
C17 N6 N5 109.6(2) . . ?
C17 N6 B1 127.7(2) . . ?
N5 N6 B1 122.7(2) . . ?
C10 N3 N4 107.1(2) . . ?
C10 N3 Rh1 135.08(18) . . ?
N4 N3 Rh1 117.70(16) . . ?
C12 N4 N3 109.6(2) . . ?
C12 N4 B1 130.3(2) . . ?
N3 N4 B1 117.8(2) . . ?
C20 N1 N2 107.0(2) . . ?
C20 N1 Rh1 134.18(17) . . ?
N2 N1 Rh1 118.72(16) . . ?
N1 N2 C22 110.2(2) . . ?
N1 N2 B1 118.0(2) . . ?
C22 N2 B1 129.9(2) . . ?
N5 C15 C16 110.2(2) . . ?
N5 C15 C14 122.4(2) . . ?
C16 C15 C14 127.4(2) . . ?
C17 C16 C15 106.4(2) . . ?
N6 C17 C16 107.5(2) . . ?
N6 C17 C18 124.5(2) . . ?
C16 C17 C18 127.9(3) . . ?
N3 C10 C11 109.3(2) . . ?
N3 C10 C9 122.2(2) . . ?
C11 C10 C9 128.4(3) . . ?
C12 C11 C10 106.5(2) . . ?
N4 C12 C11 107.5(2) . . ?
N4 C12 C13 123.0(3) . . ?
C11 C12 C13 129.5(3) . . ?
N1 C20 C21 109.3(2) . . ?
N1 C20 C19 121.9(2) . . ?
C21 C20 C19 128.6(3) . . ?
C22 C21 C20 106.6(2) . . ?
N2 C22 C21 106.9(2) . . ?
N2 C22 C23 123.1(3) . . ?
C21 C22 C23 130.0(3) . . ?
C2 C1 C6 106.4(2) . . ?
C2 C1 Rh1 71.25(16) . . ?
C6 C1 Rh1 96.77(17) . . ?
C1 C2 C5 106.7(2) . . ?
C1 C2 Rh1 71.19(15) . . ?
C5 C2 Rh1 96.89(16) . . ?
C2 C5 C7 101.6(2) . . ?
C2 C5 C4 97.6(2) . . ?
C7 C5 C4 102.4(2) . . ?
C3 C4 C5 105.1(2) . . ?
C3 C4 Rh1 69.75(15) . . ?
C5 C4 Rh1 99.16(16) . . ?
C4 C3 C6 105.6(2) . . ?
C4 C3 Rh1 69.74(15) . . ?
C6 C3 Rh1 99.61(16) . . ?
C1 C6 C3 97.3(2) . . ?
C1 C6 C7 101.4(2) . . ?
C3 C6 C7 102.6(2) . . ?
C6 C7 C5 94.1(2) . . ?
N99 C99 C98 178.0(6) . . ?
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 C4 2.078(3) . ?
Rh1 C3 2.078(3) . ?
Rh1 N5 2.139(2) . ?
Rh1 C1 2.148(3) . ?
Rh1 C2 2.149(3) . ?
Rh1 N1 2.234(2) . ?
Rh1 N3 2.235(2) . ?
B1 N4 1.527(4) . ?
B1 N2 1.545(4) . ?
B1 N6 1.564(4) . ?
N5 C15 1.339(3) . ?
N5 N6 1.385(3) . ?
N6 C17 1.355(3) . ?
N3 C10 1.337(3) . ?
N3 N4 1.373(3) . ?
N4 C12 1.359(3) . ?
N1 C20 1.342(3) . ?
N1 N2 1.362(3) . ?
N2 C22 1.363(3) . ?
C14 C15 1.493(4) . ?
C15 C16 1.386(4) . ?
C16 C17 1.379(4) . ?
C17 C18 1.493(4) . ?
C9 C10 1.489(4) . ?
C10 C11 1.400(3) . ?
C11 C12 1.373(4) . ?
C12 C13 1.492(3) . ?
C19 C20 1.496(4) . ?
C20 C21 1.396(4) . ?
C21 C22 1.380(4) . ?
C22 C23 1.489(4) . ?
C1 C2 1.383(4) . ?
C1 C6 1.538(4) . ?
C2 C5 1.528(4) . ?
C5 C7 1.542(4) . ?
C5 C4 1.548(4) . ?
C4 C3 1.439(4) . ?
C3 C6 1.540(4) . ?
C6 C7 1.540(4) . ?
C98 C99 1.606(8) . ?
N99 C99 1.118(8) . ?
