Crystal structure of (2,6-diisopropyl-phenyl)[N-tris(pentafluorophenyl)- boronyl-pyridin-2-yl]amine, (C~6~F~5~)~3~B(C~5~H~4~N)(C~12~H~18~N)
Noor, A.; Irrgang, T.; Kempe, R.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 283–284; doi:

data_8101980
_publ_section_title
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Crystal structure of (2,6-diisopropyl-phenyl)[N-tris(pentafluorophenyl)-
boronyl-pyridin-2-yl]amine, (C~6~F~5~)~3~B(C~5~H~4~N)(C~12~H~18~N)
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              283
_journal_page_last               284
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     (C6F5)3B(C5H4N)(C12H18N)
_chemical_formula_sum            'C35 H22 B F15 N2'
_chemical_formula_weight         766.36
_chemical_name_systematic
(2,6-diisopropyl-phenyl)[N-(tris-pentafluorophenyl-boronyl)-pyridin-2-yl]amine
_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                99.486(5)
_cell_angle_beta                 102.673(5)
_cell_angle_gamma                94.591(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8000(10)
_cell_length_b                   12.0220(10)
_cell_length_c                   14.3260(10)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    193(2)
_cell_volume                     1612.3(2)
_computing_data_collection       X-AREA-STOE
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21557
_diffrn_reflns_theta_full        25.76
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0578P)^2^+0.3298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                4913
_reflns_number_total             6077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1790.cff
_cod_data_source_block           k165a
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'no' was replaced with
'none' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101980