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_7060258
_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         '2(C23 H20 Cu N3 O), 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C48 H43 Cl2 Cu2 N7 O10'
_chemical_formula_weight         1075.87
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-24
_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                90
_cell_angle_beta                 99.915(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0585(8)
_cell_length_b                   13.6007(7)
_cell_length_c                   22.7597(12)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.287
_cell_measurement_theta_min      2.354
_cell_volume                     4591.7(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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0677
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            73029
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_min         2.354
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1584 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.7750.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         11361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0392P)^2^+7.6559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8968
_reflns_number_total             11361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00484g2.cif
_cod_data_source_block           31deca
_cod_depositor_comments
'Adding full bibliography for 7060257--7060260.cif.'
_cod_database_code               7060258
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.895
_shelx_estimated_absorpt_t_min   0.875
_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
2.a Secondary CH2 refined with riding coordinates:
 C7(H00A,H00B), C29(H01G,H01J), C30(H01L,H01M), C6(H01A,H01B), C14(H01C,H01D),
 C37(H01P,H01Q)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H00J), C12(H00P), C0AA(H00R), C22(H00S), C10(H00U), C21(H00X), C11(H00Y),
 C34(H00Z), C2(H011), C32(H015), C45(H018), C20(H01E), C35(H01N), C3(H01F),
 C33(H01R), C4(H01H), C16(H01I), C24(H01S), C19(H01K), C39(H01T), C44(H01U),
 C25(H01V), C17(H01O), C26(H01W), C27(H01X), C40(H01Y), C43(H01Z), C42(H01)
2.c Idealised Me refined as rotating group:
 C47(H0AA,H,HA)
;
_shelx_res_checksum              57337
_shelx_hkl_checksum              31707
_olex2_submission_special_instructions 'No special instructions were received'