Radical Addition to N,N-Diaryl Dihydrophenazine Photoredox Catalysts and Implications in Photoinduced Organocatalyzed Atom Transfer Radical Polymerization
Corbin, Daniel A.; Puffer, Katherine O.; Chism, Katherine A.; Cole, Justin P.; Theriot, Jordan C.; McCarthy, Blaine G.; Buss, Bonnie L.; Lim, Chern-Hooi; Lincoln, Sarah R.; Newell, Brian S.; Miyake, Garret M.; Macromolecules 54 (2021) 4507–4516; doi:10.1021/acs.macromol.1c00501

data_1562362
_publ_section_title
;
 Radical Addition to N,N-Diaryl Dihydrophenazine Photoredox Catalysts and
 Implications in Photoinduced Organocatalyzed Atom Transfer Radical
 Polymerization
;
_journal_issue                   10
_journal_name_full               Macromolecules
_journal_page_first              4507
_journal_page_last               4516
_journal_paper_doi               10.1021/acs.macromol.1c00501
_journal_volume                  54
_journal_year                    2021
_chemical_formula_moiety         'C66 H56 F6 N2 O8'
_chemical_formula_sum            'C66 H56 F6 N2 O8'
_chemical_formula_weight         1119.12
_chemical_name_common            JC-1-93
_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
_audit_creation_date             2021-03-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                114.080(4)
_cell_angle_beta                 93.910(4)
_cell_angle_gamma                102.462(4)
_cell_formula_units_Z            1
_cell_length_a                   6.5181(6)
_cell_length_b                   14.7409(12)
_cell_length_c                   16.2314(13)
_cell_measurement_reflns_used    5490
_cell_measurement_temperature    104.(2)
_cell_measurement_theta_max      25.1532
_cell_measurement_theta_min      2.5138
_cell_volume                     1368.8(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection
'Bruker Instrument Service V6.2.6 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      104.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1100
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51869
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.51
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Siemans KFF Mo2K-90'
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0649P)^2^+1.4421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                3099
_reflns_number_total             4844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma1c00501_si_002.cif
_cod_data_source_block           gm15
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1562361--1562362.cif.
;
_cod_database_code               1562362
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C7(H7), C17(H17)
1.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C25(H25A,H25B)
1.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C28(H28), C29(H29), C31(H31), C32(H32)
1.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C26(H26A,H26B,H26C)
;
_shelx_res_checksum              28715
_shelx_hkl_checksum              30195
_olex2_submission_special_instructions 'No special instructions were received'