A novel Cu(I)-based coordination polymer for efficient photocatalytic oxidation of C(sp<sup>3</sup>)-H bonds.
Deng, Jiangtao; Huang, Huilin; Li, Zhentao; Jing, Xu; Duan, Chunying; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10055–10059; doi:10.1039/d4dt01257g

data_7716267
_publ_section_title
;
 A novel Cu(I)-based coordination polymer for efficient photocatalytic
 oxidation of C(sp<sup>3</sup>)-H bonds.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10055
_journal_page_last               10059
_journal_paper_doi               10.1039/d4dt01257g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C7 H8 Cl Cu N4 S'
_chemical_formula_sum            'C7 H8 Cl Cu N4 S'
_chemical_formula_weight         279.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-01-29 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.414(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.146(3)
_cell_length_b                   12.159(3)
_cell_length_c                   7.2164(18)
_cell_measurement_reflns_used    4680
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.35
_cell_volume                     973.6(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'three-circle diffractometer'
_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  0.1262
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            28051
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.294
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_T_max  0.4768
_exptl_absorpt_correction_T_min  0.4053
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1355 before and 0.1036 after correction.
The Ratio of minimum to maximum transmission is 0.8500.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.364
_refine_diff_density_min         -1.606
_refine_diff_density_rms         0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1383
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.1373
_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^)+(0.2000P)^2^+80.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3498
_refine_ls_wR_factor_ref         0.3521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1293
_reflns_number_total             1383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01257g2.cif
_cod_data_source_block           123wedc
_cod_depositor_comments          'Adding full bibliography for 7716267.cif.'
_cod_original_cell_volume        973.6(5)
_cod_database_code               7716267
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.948
_shelx_estimated_absorpt_t_min   0.900
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C007) \\sim Ueq, Uanis(C00E) \\sim Ueq, Uanis(C00D) \\sim Ueq,
Uanis(C00B) \\sim Ueq, Uanis(C00C) \\sim Ueq, Uanis(C008) \\sim Ueq,
Uanis(C00A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S003) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
3.a Aromatic/amide H refined with riding coordinates:
 N004(H004), C008(H008), C00B(H00C), C00C(H00D), C00D(H00E), C00E(H00F)
3.b X=CH2 refined with riding coordinates:
 N006(H00A,H00B)
;
_shelx_res_checksum              43117
_shelx_hkl_checksum              53327
_olex2_submission_special_instructions 'No special instructions were received'