Synthesis, structures, and photophysical properties of π-extended arsaborins.
Sumida, Akifumi; Onishi, Tomoharu; Imoto, Hiroaki; Naka, Kensuke; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1706–1713; doi:10.1039/d3dt03798c

data_7714781
_publ_section_title
;
 Synthesis, structures, and photophysical properties of &#x3c0;-extended
 arsaborins.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1706
_journal_page_last               1713
_journal_paper_doi               10.1039/d3dt03798c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C18 H15 As'
_chemical_formula_sum            'C18 H15 As'
_chemical_formula_weight         306.22
_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     dual
_audit_creation_date             2020-11-13
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                84.333(3)
_cell_angle_beta                 80.134(3)
_cell_angle_gamma                87.199(3)
_cell_formula_units_Z            8
_cell_length_a                   10.9773(3)
_cell_length_b                   15.1163(5)
_cell_length_c                   17.7332(7)
_cell_measurement_reflns_used    7038
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      32.6880
_cell_measurement_theta_min      2.7860
_cell_volume                     2883.36(17)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      7.00  33.00   0.50    1.00    --   30.00  54.00 120.00   52
  2  \w    -71.00  33.00   0.50    1.00    --   30.00  54.00   0.00  208
  3  \w    -61.00 -35.00   0.50    1.00    --   30.00  54.00  90.00   52
  4  \w    -73.00 109.00   0.50    1.00    --   30.00  54.00-120.00  364
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0002484000
_diffrn_orient_matrix_UB_12      0.0431552000
_diffrn_orient_matrix_UB_13      0.0124476000
_diffrn_orient_matrix_UB_21      -0.0220299000
_diffrn_orient_matrix_UB_22      -0.0173146000
_diffrn_orient_matrix_UB_23      0.0383018000
_diffrn_orient_matrix_UB_31      0.0618108000
_diffrn_orient_matrix_UB_32      -0.0079768000
_diffrn_orient_matrix_UB_33      0.0063492000
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17539
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.710
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.99
_exptl_crystal_size_mid          0.68
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         11776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0427P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9320
_reflns_number_total             11776
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03798c2.cif
_cod_data_source_block           triphenylarsine@100K
_cod_depositor_comments
'Adding full bibliography for 7714770--7714783.cif.'
_cod_database_code               7714781
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     C18H15As1
_shelx_estimated_absorpt_t_max   0.540
_shelx_estimated_absorpt_t_min   0.197
_diffrn_oxdiff_digest_frames
;
01af595fe72fa3249402b98b12396ed22c0067628d8
;
_diffrn_oxdiff_digest_hkl
;
018fe1964ad2551d9303c1eb3fa3cb21f82ed0
;
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C22(H22), C14(H14), C31(H31), C10(H10), C12(H12), C45(H45),
 C13(H13), C26(H26), C29(H29), C58(H58), C11(H11), C67(H67), C30(H30), C17(H17),
  C8(H8), C23(H23), C27(H27), C44(H44), C9(H9), C15(H15), C28(H28), C36(H36),
 C32(H32), C6(H6), C68(H68), C4(H4), C49(H49), C63(H63), C69(H69), C64(H64),
 C62(H62), C7(H7), C54(H54), C59(H59), C65(H65), C50(H50), C5(H5), C72(H72),
 C33(H33), C70(H70), C66(H66), C16(H16), C60(H60), C46(H46), C43(H43), C25(H25),
  C40(H40), C47(H47), C24(H24), C48(H48), C42(H42), C52(H52), C34(H34),
 C71(H71), C35(H35), C53(H53), C61(H61), C51(H51), C41(H41)
;
_shelx_res_checksum              80872
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.586
_oxdiff_exptl_absorpt_empirical_full_min 0.756