Effect of conjugated system extension on structural features and electron-density distribution in charge–transfer difluoroborates
Ośmiałowski, Borys; Dziuk, Błażej; Ejsmont, Krzysztof; Checińska, Lilianna; Dobrzańska, Liliana; Acta Crystallographica Section C 77 (2021) 807–813; doi:10.1107/S2053229621012249

data_2022508
_publ_section_title
;
 Effect of conjugated system extension on structural features and
 electron-density distribution in charge--transfer difluoroborates
;
_journal_coeditor_code           WV3007
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              807
_journal_page_last               813
_journal_paper_doi               10.1107/S2053229621012249
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C18 H18 B F2 N3 O'
_chemical_formula_moiety         'C18 H18 B F2 N3 O'
_chemical_formula_sum            'C18 H18 B F2 N3 O'
_chemical_formula_weight         341.16
_chemical_name_systematic
3-{(1<i>E</i>,3<i>E</i>)-4-[4-(Dimethylamino)phenyl]buta-1,3-dien-1-yl}-1,1-difluoro-1<i>H</i>-pyrido[1,2-<i>c</i>][1,3,5,2]oxadiazaborinin-9-ium-1-uide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                93.518(4)
_cell_angle_beta                 105.066(4)
_cell_angle_gamma                95.613(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1445(3)
_cell_length_b                   8.2758(3)
_cell_length_c                   12.7398(6)
_cell_measurement_reflns_used    8425
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      28.6100
_cell_measurement_theta_min      2.4600
_cell_volume                     821.83(6)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008),
Mercury (Macrae <i>et al.</i>, 2020) and
<i>POV-Ray</i> (Persistence of Vision, 2004)
;
_computing_publication_material
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SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.919
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'Oxford Diffraction SuperNova Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_sigmaI/netI    0.0474
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20647
_diffrn_reflns_theta_full        26.500
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9829
_exptl_absorpt_correction_T_min  0.5079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2014)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0730P)^2^+0.1888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1530
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_reflns_number_total             3953
_reflns_threshold_expression     >2sigma(I)
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_shelx_hkl_checksum              33743
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