{2-[(3,5-Dimethyl-2<i>H</i>-pyrrol-2-ylidene-κ<i>N</i>)(4-nitrophenyl)methyl]-3,5-dimethyl-1<i>H</i>-pyrrol-1-ido-κ<i>N</i>}difluoridoboron
Cui, Ai-Jun; An, Jie; Sun, Fu-An; Hu, Meng; Qin, Jing; Acta Crystallographica Section E 68 (2012) o63–; doi:10.1107/S1600536811052196

data_2233202
_publ_section_title
;
 {2-[(3,5-Dimethyl-2<i>H</i>-pyrrol-2-ylidene-\k<i>N</i>)(4-nitrophenyl)methyl]-3,5-dimethyl-1<i>H</i>-pyrrol-1-ido-\k<i>N</i>}difluoridoboron
;
_journal_coeditor_code           IM2338
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o63
_journal_paper_doi               10.1107/S1600536811052196
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H18 B F2 N3 O2'
_chemical_formula_moiety         'C19 H18 B F2 N3 O2'
_chemical_formula_sum            'C19 H18 B F2 N3 O2'
_chemical_formula_weight         369.17
_chemical_name_systematic
{2-[(3,5-Dimethyl-2<i>H</i>-pyrrol-2-ylidene-\k<i>N</i>)(4-nitrophenyl)methyl]-3,5-dimethyl-1<i>H</i>-pyrrol-1-ido-\k<i>N</i>}difluoridoboron
_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                 96.7320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   30.5729(6)
_cell_length_b                   11.8625(2)
_cell_length_c                   19.8975(5)
_cell_measurement_reflns_used    9250
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     7166.5(3)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10802
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+25.3515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                4790
_reflns_number_total             6278
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2338.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233202
_cod_database_fobs_code          2233202