Carborane based chalcogen-fused phenazines for visible light induced ATRP.
Yang, Xiaodong; Li, Haishuang; Shao, Dong; He, Gang; Chemical communications (Cambridge, England) 59 (2023) 7643–7646; doi:10.1039/d3cc01823g

data_7131698
_publ_section_title
;
 Carborane based chalcogen-fused phenazines for visible light induced
 ATRP.
;
_journal_issue                   49
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7643
_journal_page_last               7646
_journal_paper_doi               10.1039/d3cc01823g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C38 H34 B10 N2 S2'
_chemical_formula_sum            'C38 H34 B10 N2 S2'
_chemical_formula_weight         690.89
_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
_audit_creation_date             2019-04-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2021-10-27 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                94.160(6)
_cell_angle_beta                 90.439(7)
_cell_angle_gamma                97.056(6)
_cell_formula_units_Z            2
_cell_length_a                   10.207(5)
_cell_length_b                   13.006(6)
_cell_length_c                   13.541(6)
_cell_measurement_reflns_used    4495
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.319
_cell_measurement_theta_min      2.265
_cell_volume                     1779.0(14)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector, \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18906
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.581
_diffrn_reflns_theta_min         1.508
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.952
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0878P)^2^+0.6052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4818
_reflns_number_total             7306
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01823g2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7131697--7131699.cif.'
_cod_original_cell_volume        1779.2(14)
_cod_database_code               7131698
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.961
_shelx_estimated_absorpt_t_min   0.953
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C10(H10), C16(H16), C18(H18), C22(H22), C25(H25),
 C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C33(H33), C35(H35), C36(H36),
  C37(H37), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C48(H48), C50(H50)
2.b Boron cage BH refined with riding coordinates:
 B19(H19), B23(H23), B32(H32), B34(H34), B38(H38), B39(H39), B40(H40),
 B46(H46), B47(H47), B49(H49)
;
_shelx_res_checksum              12798
_olex2_submission_special_instructions 'No special instructions were received'