Oxygen-Atom Transfer Photochemistry of a Molecular Copper Bromate Complex
Van Trieste, Gerard Pierre; Reibenspies, Joseph; Chen, Yu-Sheng; Sengupta, Debabrata; Thompson, Richard R.; Powers, David Charles; Chemical Communications  (2022) –; doi:10.1039/D2CC04403J

data_7130885
_publ_section_title
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 Oxygen-Atom Transfer Photochemistry of a Molecular Copper Bromate Complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04403J
_journal_year                    2022
_chemical_formula_moiety         'C18 H18 Br Cu N4 O3, Cl O4'
_chemical_formula_sum            'C18 H18 Br Cl Cu N4 O7'
_chemical_formula_weight         581.26
_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             2022-03-04
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-10-17 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                84.606(2)
_cell_angle_beta                 80.963(2)
_cell_angle_gamma                89.819(2)
_cell_formula_units_Z            4
_cell_length_a                   9.4244(11)
_cell_length_b                   14.5899(18)
_cell_length_c                   15.7525(18)
_cell_measurement_reflns_used    4947
_cell_measurement_temperature    100
_cell_measurement_theta_max      11.81
_cell_measurement_theta_min      2.34
_cell_volume                     2129.5(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13380
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        11.900
_diffrn_reflns_theta_max         11.900
_diffrn_reflns_theta_min         0.815
_diffrn_source                   Synchrotron
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.7436
_exptl_absorpt_correction_T_min  0.6359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0965 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.8552.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       plate
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         4093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0896
_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^)+(0.1693P)^2^+18.6438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2600
_refine_ls_wR_factor_ref         0.2757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3232
_reflns_number_total             4093
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04403j2.cif
_cod_data_source_block           ds4_light
_cod_database_code               7130885
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.987
_olex2_refinement_description
;
1. a fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16A(H16C,H16D), C17A(H17C,H17D), C18A(H18C,H18D), C16B(H16A,H16B), C17B(H17A,
 H17B), C18B(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A), C8A(H8A), C9A(H9A),
 C10A(H10A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C2B(H2B), C3B(H3B),
  C4B(H4B), C5B(H5B), C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B), C12B(H12B),
 C13B(H13B), C14B(H14B), C15B(H15B)
;
_shelx_res_checksum              22176
_shelx_hkl_checksum              89006
_olex2_submission_special_instructions 'No special instructions were received'