Intra- and inter-molecular carboranyl C‒H⋯N hydrogen bonds in pyridyl-containing ortho-carboranesElectronic supplementary information (ESI) available: rotatable 3-D molecular structure diagrams of experimental structures of 1‒4 and of MP2/6-31G* optimised geometries 1a‒7b in CHIME format. Computed GIAO NMR data for 1b‒4c. See http://www.rsc.org/suppdata/dt/b2/b209931d/
Alekseyeva, Elena S.; Batsanov, Andrei S.; Boyd, Lynn A.; Fox, Mark A.; Hibbert, Thomas G.; Howard, Judith A. K.; Hugh MacBride, J. A.; Mackinnon, Angus; Wade, Kenneth; Dalton Transactions  (2003) 475–; doi:10.1039/b209931d

data_7012315
_publ_section_title
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 Intra- and inter-molecular carboranyl C--H&#x22EF;N hydrogen bonds in
 pyridyl-containing ortho-carboranesElectronic supplementary
 information (ESI) available: rotatable 3-D molecular structure
 diagrams of experimental structures of 1--4 and of MP2/6-31G*
 optimised geometries 1a--7b in CHIME format. Computed GIAO NMR data
 for 1b--4c. See http://www.rsc.org/suppdata/dt/b2/b209931d/
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              475
_journal_paper_doi               10.1039/b209931d
_journal_year                    2003
_chemical_formula_sum            'C7 H15 B10 N'
_chemical_formula_weight         221.30
_chemical_melting_point          402.15
_chemical_name_systematic
; 
1-(3'-pyridyl)-ortho-carborane 
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.05(1)
_cell_angle_beta                 92.30(1)
_cell_angle_gamma                90.57(1)
_cell_formula_units_Z            2
_cell_length_a                   7.239(1)
_cell_length_b                   7.700(1)
_cell_length_c                   11.198(2)
_cell_measurement_reflns_used    2878
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.8
_cell_volume                     614.02(16)
_computing_cell_refinement       'SMART version 4.050 (Siemens, 1995)'
_computing_data_reduction        'SAINT version 4.050 (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL version 5.10 (Bruker, 1997)'
_computing_publication_material  'SHELXTL version 5.10 (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SMART 1K CCD area detector'
_diffrn_measurement_method       '\w 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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4529
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0.1
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0491
_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/[\s^2^(Fo^2^)+(0.0888P)^2^+0.1172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                2212
_reflns_number_total             2783
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b209931d.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '129\% C' was changed to '402.15' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012315