4,4-Difluoro-8-(4-iodophenyl)-1,3,5,7-tetramethyl-3a-aza-4a-azonia-4-borata-<i>s</i>-indacene
Sun, Yongling; Acta Crystallographica Section E 68 (2012) o1302–; doi:10.1107/S1600536812004072

data_2234552
_publ_section_title
;
 4,4-Difluoro-8-(4-iodophenyl)-1,3,5,7-tetramethyl-3a-aza-4a-azonia-4-borata-<i>s</i>-indacene
;
_journal_coeditor_code           CV5238
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1302
_journal_paper_doi               10.1107/S1600536812004072
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H18 B F2 I N2'
_chemical_formula_moiety         'C19 H18 B F2 I N2'
_chemical_formula_sum            'C19 H18 B F2 I N2'
_chemical_formula_weight         450.06
_chemical_name_common
;
4,4-Difluoro-8-(4-iodophenyl)-1,3,5,7-tetramethyl-3a-aza-4a-azonia-4-borata-
<i>s</i>-indacene
;
_chemical_name_systematic
;
2,2-difluoro-8-(4-iodophenyl)-4,6,10,12-tetramethyl-1\l^5^,3-diaza-2\l^4^-
boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-ylium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.577(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1004(3)
_cell_length_b                   8.1992(2)
_cell_length_c                   18.0607(4)
_cell_measurement_reflns_used    3440
_cell_measurement_temperature    293(2)
_cell_volume                     1791.78(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6829
_diffrn_reflns_theta_full        70.75
_diffrn_reflns_theta_max         70.75
_diffrn_reflns_theta_min         4.90
_exptl_absorpt_coefficient_mu    14.244
_exptl_absorpt_correction_T_max  0.110
_exptl_absorpt_correction_T_min  0.102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.327
_refine_diff_density_min         -1.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0615
_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/[\s^2^(Fo^2^)+(0.0917P)^2^+0.3111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                2770
_reflns_number_total             3348
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5238.cif
_cod_data_source_block           I
_cod_original_cell_volume        1791.77(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234552
_cod_database_fobs_code          2234552