Copper(ii) complexes of quinoline-based ligands for efficient photoredox catalysis of atom transfer radical addition (ATRA) reaction
Chaibuth, Pawittra; Chuaytanee, Nontakarn; Hojitsiriyanont, Jutawat; Chainok, Kittipong; Wacharasindhu, Sumrit; Reiser, Oliver; Sukwattanasinitt, Mongkol; New Journal of Chemistry 46 (2022) 12158–12168; doi:10.1039/D2NJ01218A

data_7061590
_publ_section_title
;
 Copper(ii) complexes of quinoline-based ligands for efficient photoredox
 catalysis of atom transfer radical addition (ATRA) reaction
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12158
_journal_page_last               12168
_journal_paper_doi               10.1039/D2NJ01218A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C24 H18 Cl Cu N4, Cl, H2 O'
_chemical_formula_sum            'C24 H20 Cl2 Cu N4 O'
_chemical_formula_weight         514.88
_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_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-02-21 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.542(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.3798(14)
_cell_length_b                   24.690(3)
_cell_length_c                   14.1358(14)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.438
_cell_measurement_theta_min      3.752
_cell_volume                     4427.3(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'PHOTON 200 CMOS DETECTOR'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'PHOTON 200 CMOS'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '\k-Geometry Diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52938
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.480
_diffrn_reflns_theta_min         3.753
_diffrn_source                   'X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_target            Cu
_diffrn_source_type              'Micro focus tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.816
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0508 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.9262.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+3.3846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0666
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8392
_reflns_number_total             8704
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01218a2.cif
_cod_data_source_block           q2
_cod_depositor_comments
;
Adding full bibliography for 7061589--7061591.cif.

2024-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C48 H40 Cl4 Cu2 N8 O2'
_cod_original_formula_weight         1029.76
_cod_original_formula_moiety         '2(C24 H18 Cl Cu N4), 2(Cl), 2(H2 O)'
_cod_original_formula_units_Z            4
_cod_database_code               7061590
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.501
_shelx_estimated_absorpt_t_min   0.437
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34), C37(H37),
 C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C46(H46), C47(H47), C48(H48)
;
_shelx_res_checksum              28676
_olex2_submission_special_instructions 'No special instructions were received'