Bio-inspired Cu(II) amido-quinoline complexes as catalysts for aromatic C-H bond hydroxylation.
Monika, ?; Sarkar, Aniruddha; Karmodak, Naiwrit; Dhar, Basab Bijayi; Adhikari, Sanjay; Dalton transactions (Cambridge, England : 2003) 52 (2023) 540–545; doi:10.1039/d2dt03242b

data_7711873
_publ_section_title
;
 Bio-inspired Cu(II) amido-quinoline complexes as catalysts for aromatic
 C-H bond hydroxylation.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              540
_journal_page_last               545
_journal_paper_doi               10.1039/d2dt03242b
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C21 H15 Cu N5 O2, H2 O'
_chemical_formula_sum            'C21 H17 Cu N5 O3'
_chemical_formula_weight         450.93
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2022-03-29
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2022-07-05 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                91.6400(10)
_cell_angle_beta                 90.9330(10)
_cell_angle_gamma                95.7430(10)
_cell_formula_units_Z            4
_cell_length_a                   7.2592(2)
_cell_length_b                   13.9102(4)
_cell_length_c                   17.9303(5)
_cell_measurement_reflns_used    7343
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      0.894
_cell_measurement_theta_min      0.799
_cell_volume                     1800.39(9)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      297.12
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46050
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.426
_diffrn_reflns_theta_min         1.136
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       block
_exptl_crystal_F_000             924
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_exptl_crystal_size_mid          0.15
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_refine_diff_density_max         0.300
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+2.0144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0828
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6680
_reflns_number_total             7343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03242b2.cif
_cod_data_source_block           cu-l7
_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/RSC/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 7711871--7711873.cif.

2025-01-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C42 H34 Cu2 N10 O6'
_cod_original_formula_weight         901.87
_cod_original_formula_moiety         '2(C21 H15 Cu N5 O2), 2(H2 O)'
_cod_original_formula_units_Z            2
_cod_database_code               7711873
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O6(H6A,H6B), O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C4(H4), C7(H7), C2(H2), C8(H8), C38(H38), C20(H20), C41(H41),
 C42(H42), C6(H6), C36(H36), C37(H37), C3(H3), C14(H14), C15(H15), C16(H16),
 C19(H19), C18(H18), C29(H29), C23(H23), C27(H27), C28(H28), C25(H25), C24(H24)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              64541
_shelx_hkl_checksum              9631
_olex2_submission_special_instructions 'No special instructions were received'