10-(3,5-Dinitrophenyl)-5,5-difluoro-1,3,7,9-tetramethyl-5<i>H</i>-dipyrrolo[1,2-<i>c</i>:2',1'-<i>f</i>][1,3,2]diazaborinin-4-ium-5-uide
Cui, Ai-Jun; Wang, Yan; He, Jie; Li, Xiang; He, Ming-Yang; Acta Crystallographica Section E 69 (2013) o647–; doi:10.1107/S1600536813008027

data_2238105
_publ_section_title
;
 10-(3,5-Dinitrophenyl)-5,5-difluoro-1,3,7,9-tetramethyl-5<i>H</i>-dipyrrolo[1,2-<i>c</i>:2',1'-<i>f</i>][1,3,2]diazaborinin-4-ium-5-uide
;
_journal_coeditor_code           ZL2539
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o647
_journal_paper_doi               10.1107/S1600536813008027
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H17 B F2 N4 O4'
_chemical_formula_moiety         'C19 H17 B F2 N4 O4'
_chemical_formula_sum            'C19 H17 B F2 N4 O4'
_chemical_formula_weight         414.18
_chemical_name_systematic
10-(3,5-Dinitrophenyl)-5,5-difluoro-1,3,7,9-tetramethyl-5<i>H</i>-dipyrrolo[1,2-<i>c</i>:2',1'-<i>f</i>][1,3,2]diazaborinin-4-ium-5-uide
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 121.086(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.016(3)
_cell_length_b                   9.1763(9)
_cell_length_c                   16.8294(16)
_cell_measurement_reflns_used    2164
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.31
_cell_measurement_theta_min      2.37
_cell_volume                     3837.5(7)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11322
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.9734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0507P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                2276
_reflns_number_total             3767
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2539.cif
_cod_data_source_block           I
_cod_original_cell_volume        3837.4(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2238105
_cod_database_fobs_code          2238105