Carbazole-based compounds as photoinitiators for free radical and cationic polymerization upon near visible light illumination.
Al Mousawi, Assi; Arar, Ahmad; Ibrahim-Ouali, Malika; Duval, Sylvain; Dumur, Frédéric; Garra, Patxi; Toufaily, Joumana; Hamieh, Tayssir; Graff, Bernadette; Gigmes, Didier; Fouassier, Jean-Pierre; Lalevée, Jacques; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 17 (2018) 578–585; doi:10.1039/c7pp00400a

data_1549092
_publ_section_title
;
 Carbazole-based compounds as photoinitiators for free radical and
 cationic polymerization upon near visible light illumination.
;
_journal_issue                   5
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              578
_journal_page_last               585
_journal_paper_doi               10.1039/c7pp00400a
_journal_volume                  17
_journal_year                    2018
_chemical_formula_moiety         'C28 H34 N2 O4 S'
_chemical_formula_sum            'C28 H34 N2 O4 S'
_chemical_formula_weight         494.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-01-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2017-10-26 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                102.821(4)
_cell_angle_beta                 90.215(4)
_cell_angle_gamma                102.549(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0007(10)
_cell_length_b                   10.5374(11)
_cell_length_c                   12.7404(13)
_cell_measurement_reflns_used    8985
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.59
_cell_volume                     1275.9(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.06
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23651
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         1.642
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 'numerical''
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0494P)^2^+1.8409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4102
_reflns_number_total             5138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7pp00400a2.cif
_cod_data_source_block           fd01
_cod_depositor_comments          'Adding full bibliography for 1549092.cif.'
_cod_database_code               1549092
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C23(H23A,H23B), C25(H25A,H25B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C6(H6), C21(H21), C19(H19), C5(H5), C3(H3), C22(H22),
 C20(H20), C10(H10)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C7(H7A,H7B,H7C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C)
;
_shelx_res_checksum              88984
_olex2_exptl_crystal_mounting_method 'mitegen loop'
_olex2_submission_special_instructions 'No special instructions were received'