#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:51:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180158 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/54/7105475.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_7105475
loop_
_publ_author_name
'Jothibasu, Ramasamy'
'Huynh, Han Vinh'
_publ_section_title
;
 Versatile coordination chemistry of indazole-derived carbenes.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2986
_journal_page_last               2988
_journal_paper_doi               10.1039/b925977e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C17 H22 Cl N2 Rh'
_chemical_formula_weight         392.73
_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                75.2460(10)
_cell_angle_beta                 82.9050(10)
_cell_angle_gamma                74.5310(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0142(4)
_cell_length_b                   9.5187(6)
_cell_length_c                   12.8813(8)
_cell_measurement_reflns_used    3115
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.48
_cell_volume                     800.12(8)
_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      223(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5717
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.9299
_exptl_absorpt_correction_T_min  0.7094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0358
_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)+(0.0449P)²+0.4041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                3411
_reflns_number_total             3643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925977e.txt
_cod_data_source_block           9183
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_database_code               7105475
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 0.58818(3) 0.27765(2) 0.205335(16) 0.02450(9) Uani 1 1 d . . .
Cl1 Cl 0.25115(10) 0.39530(8) 0.25439(6) 0.03192(16) Uani 1 1 d . . .
N1 N 0.7051(3) 0.4650(3) 0.32911(19) 0.0263(5) Uani 1 1 d . . .
N2 N 0.7442(4) 0.4757(3) 0.42935(19) 0.0300(5) Uani 1 1 d . . .
C1 C 0.6754(4) 0.3314(3) 0.3296(2) 0.0261(6) Uani 1 1 d . . .
C2 C 0.7021(4) 0.2487(3) 0.4388(2) 0.0262(6) Uani 1 1 d . . .
C3 C 0.6933(5) 0.1010(3) 0.4907(3) 0.0330(6) Uani 1 1 d . . .
H3 H 0.6688 0.0366 0.4522 0.040 Uiso 1 1 calc R . .
C4 C 0.7212(5) 0.0532(4) 0.5990(3) 0.0381(7) Uani 1 1 d . . .
H4 H 0.7201 -0.0460 0.6345 0.046 Uiso 1 1 calc R . .
C5 C 0.7515(4) 0.1512(4) 0.6573(2) 0.0352(7) Uani 1 1 d . . .
H5 H 0.7667 0.1159 0.7317 0.042 Uiso 1 1 calc R . .
C6 C 0.7597(4) 0.2966(4) 0.6098(2) 0.0320(6) Uani 1 1 d . . .
H6 H 0.7780 0.3614 0.6498 0.038 Uiso 1 1 calc R . .
C7 C 0.7392(4) 0.3429(3) 0.4982(2) 0.0268(6) Uani 1 1 d . . .
C8 C 0.7135(5) 0.5873(3) 0.2357(2) 0.0357(7) Uani 1 1 d . . .
H8A H 0.6771 0.5634 0.1732 0.054 Uiso 1 1 calc R . .
H8B H 0.8470 0.6016 0.2233 0.054 Uiso 1 1 calc R . .
H8C H 0.6220 0.6785 0.2484 0.054 Uiso 1 1 calc R . .
C9 C 0.7670(5) 0.6131(3) 0.4497(3) 0.0330(6) Uani 1 1 d . . .
H9A H 0.7852 0.5982 0.5255 0.050 Uiso 1 1 calc R . .
H9B H 0.6494 0.6927 0.4297 0.050 Uiso 1 1 calc R . .
H9C H 0.8817 0.6403 0.4076 0.050 Uiso 1 1 calc R . .
C10 C 0.4802(4) 0.1504(3) 0.1153(2) 0.0307(6) Uani 1 1 d . . .
H10 H 0.3367 0.1555 0.1279 0.037 Uiso 1 1 calc R . .
C11 C 0.5252(5) 0.2724(3) 0.0423(2) 0.0327(6) Uani 1 1 d . . .
H11 H 0.4079 0.3502 0.0125 0.039 Uiso 1 1 calc R . .
C12 C 0.7101(5) 0.2647(4) -0.0332(3) 0.0400(7) Uani 1 1 d . . .
H12A H 0.6779 0.3371 -0.1017 0.048 Uiso 1 1 calc R . .
H12B H 0.7540 0.1644 -0.0478 0.048 Uiso 1 1 calc R . .
C13 C 0.8798(5) 0.2982(4) 0.0138(3) 0.0397(7) Uani 1 1 d . . .
H13A H 1.0063 0.2470 -0.0167 0.048 Uiso 1 1 calc R . .
H13B H 0.8703 0.4062 -0.0084 0.048 Uiso 1 1 calc R . .
C14 C 0.8794(4) 0.2504(4) 0.1347(3) 0.0346(7) Uani 1 1 d . . .
H14 H 0.9651 0.2940 0.1664 0.042 Uiso 1 1 calc R . .
C15 C 0.8511(4) 0.1123(3) 0.1979(3) 0.0329(6) Uani 1 1 d . . .
H15 H 0.9216 0.0766 0.2653 0.039 Uiso 1 1 calc R . .
C16 C 0.8285(5) -0.0132(3) 0.1504(3) 0.0374(7) Uani 1 1 d . . .
H16A H 0.8886 -0.1099 0.1970 0.045 Uiso 1 1 calc R . .
H16B H 0.9004 -0.0067 0.0798 0.045 Uiso 1 1 calc R . .
C17 C 0.6111(5) -0.0062(4) 0.1379(3) 0.0381(7) Uani 1 1 d . . .
H17A H 0.6051 -0.0527 0.0790 0.046 Uiso 1 1 calc R . .
H17B H 0.5593 -0.0651 0.2040 0.046 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 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C1 Rh1 C15 91.79(11) . . ?
C1 Rh1 C14 89.88(12) . . ?
C15 Rh1 C14 39.21(12) . . ?
C1 Rh1 C10 159.61(12) . . ?
C15 Rh1 C10 82.70(11) . . ?
C14 Rh1 C10 97.90(12) . . ?
C1 Rh1 C11 163.83(12) . . ?
C15 Rh1 C11 90.06(12) . . ?
C14 Rh1 C11 81.45(12) . . ?
C10 Rh1 C11 36.42(11) . . ?
C1 Rh1 Cl1 88.61(8) . . ?
C15 Rh1 Cl1 160.24(9) . . ?
C14 Rh1 Cl1 160.54(9) . . ?
C10 Rh1 Cl1 90.09(8) . . ?
C11 Rh1 Cl1 95.02(8) . . ?
C1 N1 N2 113.1(2) . . ?
C1 N1 C8 126.6(2) . . ?
N2 N1 C8 120.2(2) . . ?
C7 N2 N1 106.9(2) . . ?
C7 N2 C9 130.1(3) . . ?
N1 N2 C9 122.7(2) . . ?
N1 C1 C2 103.8(2) . . ?
N1 C1 Rh1 125.5(2) . . ?
C2 C1 Rh1 130.5(2) . . ?
C7 C2 C3 119.7(3) . . ?
C7 C2 C1 108.5(2) . . ?
C3 C2 C1 131.8(3) . . ?
C4 C3 C2 118.5(3) . . ?
C3 C4 C5 120.7(3) . . ?
C6 C5 C4 122.6(3) . . ?
C5 C6 C7 116.4(3) . . ?
N2 C7 C6 130.3(3) . . ?
N2 C7 C2 107.6(2) . . ?
C6 C7 C2 122.0(3) . . ?
C11 C10 C17 125.7(3) . . ?
C11 C10 Rh1 72.64(17) . . ?
C17 C10 Rh1 107.1(2) . . ?
C10 C11 C12 124.2(3) . . ?
C10 C11 Rh1 70.94(17) . . ?
C12 C11 Rh1 111.5(2) . . ?
C11 C12 C13 112.2(3) . . ?
C14 C13 C12 113.8(3) . . ?
C15 C14 C13 125.6(3) . . ?
C15 C14 Rh1 69.73(17) . . ?
C13 C14 Rh1 111.3(2) . . ?
C14 C15 C16 123.3(3) . . ?
C14 C15 Rh1 71.06(17) . . ?
C16 C15 Rh1 113.3(2) . . ?
C15 C16 C17 112.6(3) . . ?
C10 C17 C16 113.7(3) . . ?
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 C1 2.006(3) . ?
Rh1 C15 2.091(3) . ?
Rh1 C14 2.108(3) . ?
Rh1 C10 2.193(3) . ?
Rh1 C11 2.215(3) . ?
Rh1 Cl1 2.4127(7) . ?
N1 C1 1.341(4) . ?
N1 N2 1.386(3) . ?
N1 C8 1.453(4) . ?
N2 C7 1.353(4) . ?
N2 C9 1.450(4) . ?
C1 C2 1.433(4) . ?
C2 C7 1.408(4) . ?
C2 C3 1.409(4) . ?
C3 C4 1.374(4) . ?
C4 C5 1.407(5) . ?
C5 C6 1.377(4) . ?
C6 C7 1.405(4) . ?
C10 C11 1.378(4) . ?
C10 C17 1.504(4) . ?
C11 C12 1.519(4) . ?
C12 C13 1.538(5) . ?
C13 C14 1.508(5) . ?
C14 C15 1.409(4) . ?
C15 C16 1.524(4) . ?
C16 C17 1.535(5) . ?
