9-[(<i>Z</i>)-2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-9<i>H</i>-carbazole
Kanagawa, Mayu; Akagi, Kazuto; Okuno, Tsunehisa; IUCrData 6 (2021) x210142–; doi:10.1107/S2414314621001425

data_1560366
_publ_section_title
;
 9-[(<i>Z</i>)-2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-9<i>H</i>-carbazole
;
_journal_coeditor_code           TK4068
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x210142
_journal_paper_doi               10.1107/S2414314621001425
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C20 H22 B N O2'
_chemical_formula_moiety         'C20 H22 B N O2'
_chemical_formula_sum            'C20 H22 B N O2'
_chemical_formula_weight         319.21
_chemical_name_systematic
9-[(<i>Z</i>)-2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-9<i>H</i>-carbazole
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                80.975(15)
_cell_angle_beta                 81.242(17)
_cell_angle_gamma                78.726(17)
_cell_formula_units_Z            2
_cell_length_a                   8.204(3)
_cell_length_b                   9.700(5)
_cell_length_c                   11.330(5)
_cell_measurement_reflns_used    2244
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.83
_cell_volume                     866.4(7)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
<i>OPTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
PublCIF  (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXD (Sheldrick, 2008)
;
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 28.445
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5921
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         3.012
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Rigaku, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             340.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0817P)^2^+0.3242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                2462
_reflns_number_total             3005
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            tk4068sup1.cif
_cod_data_source_block           I
_cod_database_code               1560366
_cod_database_fobs_code          1560366
_shelx_hkl_checksum              79607
_shelx_res_checksum              97741