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_7131699
_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         'B10 C38 N2 Se2'
_chemical_formula_sum            'C38 B10 N2 Se2'
_chemical_formula_weight         750.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_primary     direct
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;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-27 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_theta_min      2.442
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_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_point_group_measured_fraction_full 0.958
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_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.670
_diffrn_reflns_theta_min         1.567
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.649
_exptl_crystal_colour            yellow
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_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
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_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0690
_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^)+(0.1000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3789
_reflns_number_total             6866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01823g2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7131697--7131699.cif.'
_cod_database_code               7131699
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.735
_shelx_estimated_absorpt_t_min   0.649
_olex2_refinement_description
;
;
_shelx_res_checksum              66440
_olex2_submission_special_instructions 'No special instructions were received'