The reversible inter-conversion of copper(ii) dimers bearing phenolate-based ligands in their monomers: theoretical and experimental viewpoints
Agarwal, Pratibha; Kumar, Akhilesh; Richa,; Verma, Indresh; Erande, Rohan D.; Kłak, Julia; Mota, Antonio J.; Arora, Himanshu; Rajput, Amit; New Journal of Chemistry 45 (2021) 1203–1215; doi:10.1039/D0NJ00484G

data_7060257
_publ_section_title
;
 The reversible inter-conversion of copper(ii) dimers bearing
 phenolate-based ligands in their monomers: theoretical and experimental
 viewpoints
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1203
_journal_page_last               1215
_journal_paper_doi               10.1039/D0NJ00484G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C25 H24 Cu N4 O, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C27 H27 Cl2 Cu N5 O9'
_chemical_formula_weight         699.97
_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     dual
_audit_creation_date             2019-03-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-18 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                99.5040(10)
_cell_angle_beta                 105.8640(10)
_cell_angle_gamma                105.7180(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8838(4)
_cell_length_b                   11.2775(4)
_cell_length_c                   13.4147(5)
_cell_measurement_reflns_used    9610
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.72
_cell_volume                     1472.87(9)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0397
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23540
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_min         2.191
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1628 before and 0.0525 after correction.
The Ratio of minimum to maximum transmission is 0.9206.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7296
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0545P)^2^+0.9499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6193
_reflns_number_total             7296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00484g2.cif
_cod_data_source_block           7jana_0m
_cod_depositor_comments
'Adding full bibliography for 7060257--7060260.cif.'
_cod_database_code               7060257
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.906
_shelx_estimated_absorpt_t_min   0.821
_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 C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 C23-H1
 1.850036 with sigma of 0.02
 Cu1-H1
 3.092326 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C1(H1A), C9(H9), C22(H22), C10(H10), C13(H13), C15(H15), C21(H21),
 C14(H14), C2(H2), C4(H4), C19(H19), C3(H3), C20(H20)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C)
;
_shelx_res_checksum              42771
_shelx_hkl_checksum              15317
_olex2_submission_special_instructions 'No special instructions were received'