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_2022507
_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          'C8 H10 B F2 N3 O'
_chemical_formula_moiety         'C8 H10 B F2 N3 O'
_chemical_formula_sum            'C8 H10 B F2 N3 O'
_chemical_formula_weight         213.00
_chemical_name_systematic
3-(Dimethylamino)-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                79.847(6)
_cell_angle_beta                 66.782(7)
_cell_angle_gamma                64.907(7)
_cell_formula_units_Z            2
_cell_length_a                   7.7181(5)
_cell_length_b                   8.2139(6)
_cell_length_c                   8.7684(6)
_cell_measurement_reflns_used    28335
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.496
_cell_measurement_theta_min      2.528
_cell_volume                     462.62(7)
_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
;
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 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28335
_diffrn_reflns_theta_full        26.500
_diffrn_reflns_theta_max         30.496
_diffrn_reflns_theta_min         2.528
_diffrn_source                   'SuperNova(Mo) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0740P)^2^+0.1110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                2418
_reflns_number_total             2810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wv3007sup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        462.62(6)
_cod_database_code               2022507
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.970
_shelx_hkl_checksum              76174
_shelx_res_checksum              16732
_cod_database_fobs_code 2022507