Extended conjugated borenium dimers via late stage functionalization of air-stable borepinium ions.
Adachi, Yohei; Arai, Fuka; Jäkle, Frieder; Chemical communications (Cambridge, England) 56 (2020) 5119–5122; doi:10.1039/d0cc02514c

data_7126390
_publ_section_title
;
 Extended conjugated borenium dimers via late stage functionalization of
 air-stable borepinium ions.
;
_journal_issue                   38
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5119
_journal_page_last               5122
_journal_paper_doi               10.1039/d0cc02514c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C27 H30 B F2 N2 S2, F6 P'
_chemical_formula_sum            'C27.5 H31 B Cl F8 N2 P S2'
_chemical_formula_weight         682.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-03-30
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-04-08 deposited with the CCDC.	2020-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.168(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.040(6)
_cell_length_b                   13.437(5)
_cell_length_c                   16.768(7)
_cell_measurement_reflns_used    1635
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      7.09
_cell_volume                     3160(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  RAXIS-RAPID
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29129
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.424
_diffrn_reflns_theta_min         3.015
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         7123
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1171P)^2^+2.4957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4982
_reflns_number_total             7123
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02514c2.cif
_cod_data_source_block           shelxl_sq
_cod_depositor_comments          'Adding full bibliography for 7126390.cif.'
_cod_original_formula_sum        'C27.50 H31 B Cl F8 N2 P S2'
_cod_database_code               7126390
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.896
_shelx_estimated_absorpt_t_min   0.755
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11), C1(H1), C5(H5), C12(H12), C8(H8)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C20(H20A,
 H20B,H20C)
;
_shelx_res_checksum              81282
_shelx_fab_checksum              9897
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'