#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003741.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_7003741
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            'C19 H27 B N5 Rh'
_chemical_formula_weight         439.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.574(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6609(9)
_cell_length_b                   12.3423(10)
_cell_length_c                   14.9842(13)
_cell_measurement_reflns_used    94
_cell_measurement_temperature    293(2)
_cell_volume                     1970.9(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5288
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.825076
_exptl_absorpt_correction_T_min  0.690329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0273
_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)+(0.0485P)²+0.7437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                1678
_reflns_number_total             1829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719223a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      C2/m
_cod_database_code               7003741
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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 0.72228(2) 0.0000 0.108824(16) 0.01971(12) Uani 1 2 d S . .
B1 B 0.8928(4) 0.0000 0.2766(3) 0.0249(9) Uani 1 2 d S . .
N1 N 0.72025(19) 0.11720(17) 0.21124(13) 0.0224(4) Uani 1 1 d . . .
N2 N 0.80665(19) 0.10158(17) 0.28001(12) 0.0232(5) Uani 1 1 d . . .
C1 C 0.7993(2) 0.0948(2) 0.00620(16) 0.0251(5) Uani 1 1 d . . .
H1A H 0.8485 0.1606 0.0177 0.030 Uiso 1 1 calc R . .
C5 C 0.8461(4) 0.0000 -0.0509(2) 0.0275(8) Uani 1 2 d S . .
H2A H 0.9348 0.0000 -0.0663 0.033 Uiso 1 2 calc SR . .
C3 C 0.7476(4) 0.0000 -0.1289(2) 0.0275(8) Uani 1 2 d S . .
H3A H 0.7515 0.0645 -0.1657 0.033 Uiso 0.50 1 calc PR . .
H3B H 0.7515 -0.0645 -0.1657 0.033 Uiso 0.50 1 calc PR . .
C4 C 0.6353(3) 0.0000 -0.0667(2) 0.0251(8) Uani 1 2 d S . .
H4A H 0.5511 0.0000 -0.0947 0.030 Uiso 1 2 calc SR . .
C2 C 0.6692(2) -0.0947(2) -0.00366(16) 0.0238(5) Uani 1 1 d . . .
H5A H 0.6182 -0.1605 0.0004 0.029 Uiso 1 1 calc R . .
C6 C 0.5481(3) 0.2461(2) 0.17245(18) 0.0315(6) Uani 1 1 d . . .
H6A H 0.4952 0.1858 0.1566 0.047 Uiso 1 1 calc R . .
H6B H 0.5787 0.2790 0.1192 0.047 Uiso 1 1 calc R . .
H6C H 0.5007 0.2984 0.2050 0.047 Uiso 1 1 calc R . .
C7 C 0.6562(2) 0.2077(2) 0.22926(16) 0.0244(5) Uani 1 1 d . . .
C8 C 0.7037(3) 0.2516(2) 0.30941(17) 0.0293(6) Uani 1 1 d . . .
H8A H 0.6771 0.3148 0.3369 0.035 Uiso 1 1 calc R . .
C9 C 0.7975(3) 0.1829(2) 0.33958(17) 0.0272(6) Uani 1 1 d . . .
C10 C 0.8791(3) 0.1894(3) 0.42211(17) 0.0349(6) Uani 1 1 d . . .
H10A H 0.9656 0.1899 0.4060 0.052 Uiso 1 1 calc R . .
H10B H 0.8636 0.1278 0.4593 0.052 Uiso 1 1 calc R . .
H10C H 0.8604 0.2546 0.4540 0.052 Uiso 1 1 calc R . .
C98 C 0.3949(6) 0.0000 0.4062(4) 0.0613(15) Uani 1 2 d S . .
N99 N 0.3167(6) 0.0000 0.4565(4) 0.092(2) Uani 1 2 d S . .
C99 C 0.4932(7) 0.0000 0.3459(4) 0.0789(19) Uani 1 2 d S . .
H99A H 0.5670 0.0305 0.3741 0.118 Uiso 0.50 1 calc PR . .
H99B H 0.4696 0.0425 0.2944 0.118 Uiso 0.50 1 calc PR . .
H99C H 0.5103 -0.0730 0.3278 0.118 Uiso 0.50 1 calc PR . .
H98 H 0.953(5) 0.0000 0.336(3) 0.057(15) Uiso 1 2 d S . .
H99 H 0.942(3) 0.0000 0.210(2) 0.016(9) Uiso 1 2 d S . .
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
N1 Rh1 N1 86.59(11) . 6 ?
N1 Rh1 C2 161.92(9) . . ?
N1 Rh1 C2 101.12(9) 6 . ?
N1 Rh1 C2 101.12(9) . 6 ?
N1 Rh1 C2 161.92(9) 6 6 ?
C2 Rh1 C2 67.08(13) . 6 ?
N1 Rh1 C1 99.30(9) . . ?
N1 Rh1 C1 156.91(9) 6 . ?
C2 Rh1 C1 80.05(10) . . ?
C2 Rh1 C1 38.38(10) 6 . ?
N1 Rh1 C1 156.91(9) . 6 ?
N1 Rh1 C1 99.29(9) 6 6 ?
C2 Rh1 C1 38.38(10) . 6 ?
C2 Rh1 C1 80.04(10) 6 6 ?
C1 Rh1 C1 67.14(14) . 6 ?
N2 B1 N2 107.4(3) 6 . ?
C7 N1 N2 107.45(19) . . ?
C7 N1 Rh1 137.18(17) . . ?
N2 N1 Rh1 115.37(15) . . ?
C9 N2 N1 109.4(2) . . ?
C9 N2 B1 132.5(2) . . ?
N1 N2 B1 118.1(2) . . ?
C2 C1 C5 106.1(2) 6 . ?
C2 C1 Rh1 70.80(14) 6 . ?
C5 C1 Rh1 97.01(16) . . ?
C1 C5 C1 98.8(3) . 6 ?
C1 C5 C3 101.3(2) . . ?
C1 C5 C3 101.3(2) 6 . ?
C4 C3 C5 93.8(3) . . ?
C3 C4 C2 101.4(2) . 6 ?
C3 C4 C2 101.4(2) . . ?
C2 C4 C2 98.8(3) 6 . ?
C1 C2 C4 106.4(2) 6 . ?
C1 C2 Rh1 70.82(13) 6 . ?
C4 C2 Rh1 97.03(16) . . ?
N1 C7 C8 108.8(2) . . ?
N1 C7 C6 122.7(2) . . ?
C8 C7 C6 128.4(2) . . ?
C9 C8 C7 106.5(2) . . ?
N2 C9 C8 107.8(2) . . ?
N2 C9 C10 122.5(2) . . ?
C8 C9 C10 129.7(2) . . ?
N99 C98 C99 178.7(8) . . ?
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 N1 2.1095(19) . ?
Rh1 N1 2.1095(19) 6 ?
Rh1 C2 2.115(2) . ?
Rh1 C2 2.115(2) 6 ?
Rh1 C1 2.116(2) . ?
Rh1 C1 2.116(2) 6 ?
B1 N2 1.556(3) 6 ?
B1 N2 1.556(3) . ?
N1 C7 1.340(3) . ?
N1 N2 1.377(3) . ?
N2 C9 1.348(3) . ?
C1 C2 1.391(4) 6 ?
C1 C5 1.541(3) . ?
C5 C1 1.541(3) 6 ?
C5 C3 1.549(5) . ?
C3 C4 1.538(5) . ?
C4 C2 1.539(3) 6 ?
C4 C2 1.539(3) . ?
C2 C1 1.391(4) 6 ?
C6 C7 1.492(4) . ?
C7 C8 1.400(3) . ?
C8 C9 1.379(4) . ?
C9 C10 1.494(4) . ?
C98 N99 1.139(7) . ?
C98 C99 1.403(8) . ?
