Crystal structure and fluorescence study of (μ-<i>N</i>-[(3,5-dimethyl-1<i>H</i>-pyrrol-2-yl)methylidene]-<i>N</i>-{4-[(3,5-dimethyl-1<i>H</i>-pyrrol-2-yl)methylideneazaniumyl]phenyl}azanium)bis[difluoridoboron(IV)]
Liu, Xiaoxue; Li, Tuo; Yin, Zhenming; Acta Crystallographica Section E 77 (2021) 126–129; doi:10.1107/S2056989021000463

data_2243724
_publ_section_title
;
 Crystal structure and fluorescence study of
 (\m-<i>N</i>-[(3,5-dimethyl-1<i>H</i>-pyrrol-2-yl)methylidene]-<i>N</i>-{4-[(3,5-dimethyl-1<i>H</i>-pyrrol-2-yl)methylideneazaniumyl]phenyl}azanium)bis[difluoridoboron(IV)]
;
_journal_coeditor_code           EX2040
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              126
_journal_page_last               129
_journal_paper_doi               10.1107/S2056989021000463
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C20 H20 B2 F4 N4'
_chemical_formula_moiety         'C20 H20 B2 F4 N4'
_chemical_formula_sum            'C20 H20 B2 F4 N4'
_chemical_formula_weight         414.02
_chemical_name_common
;
Bis(difluoroboron)bis(pyrrol-2-yl)methylenediaminophenylene
;
_chemical_name_systematic
(\m-<i>N</i>-[(3,5-Dimethyl-1<i>H</i>-pyrrol-2-yl)methylidene]<i>N</i>-{{4-[(3,5-dimethyl-1<i>H</i>-pyrrol-2-yl)methylideneazaniumyl]phenyl}azanium)bis[difluoridoboron(IV)]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2495(9)
_cell_length_b                   6.8046(5)
_cell_length_c                   13.4969(5)
_cell_measurement_reflns_used    1337
_cell_measurement_temperature    109.7(5)
_cell_measurement_theta_max      73.0000
_cell_measurement_theta_min      3.9050
_cell_volume                     1859.73(17)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      109.7(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4486
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         3.936
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1815
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0648P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                1375
_reflns_number_total             1815
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2040sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1859.74(17)
_cod_database_code               2243724
_cod_database_fobs_code          2243724