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_7131697
_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 O2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C38.5 H35 B10 Cl N2 O2'
_chemical_formula_weight         701.23
_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             2021-09-27
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_audit_update_record
;
2021-10-27 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                65.517(9)
_cell_angle_beta                 76.901(10)
_cell_angle_gamma                82.058(10)
_cell_formula_units_Z            4
_cell_length_a                   15.168(10)
_cell_length_b                   15.529(10)
_cell_length_c                   17.352(11)
_cell_measurement_reflns_used    3091
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.253
_cell_measurement_theta_min      2.304
_cell_volume                     3618(4)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  SuperNova,
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_unetI/netI     0.1391
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35568
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.524
_diffrn_reflns_theta_max         25.524
_diffrn_reflns_theta_min         1.443
_diffrn_source_current           25.0
_diffrn_source_power             1.125
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.145
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.729
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         13218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.1795
_refine_ls_R_factor_gt           0.0756
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5920
_reflns_number_total             13218
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01823g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Adding full bibliography for 7131697--7131699.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C77 H70 B20 Cl2 N4 O4'
_cod_original_formula_weight         1402.47
_cod_original_formula_moiety         '2(C38 H34 B10 N2 O2), C H2 Cl2'
_cod_original_formula_units_Z            2
_cod_database_code               7131697
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C28(H28), C34(H34), C36(H36), C37(H37), C38(H38), C42(H42),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61),
 C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C68(H68), C69(H69), C71(H71),
  C72(H72), C73(H73), C76(H76), C77(H77), C80(H80), C82(H82), C83(H83),
 C84(H84), C86(H86), C88(H88), C89(H89), C90(H90), C92(H92), C93(H93), C94(H94),
  C95(H95), C98(H98), C99(H99)
2.c Boron cage BH refined with riding coordinates:
 B60(H60), B65(H65), B70(H70), B74(H74), B75(H75), B78(H78), B79(H79),
 B81(H81), B85(H85), B87(H87), B91(H91), B96(H96), B97(H97), B100(H100),
 B101(H101), B102(H102), B103(H103), B104(H104), B105(H105), B106(H106)
;
_shelx_res_checksum              9545
_olex2_submission_special_instructions 'No special instructions were received'