Change in molecular shapes of the trinuclear CuII2ZnII complexes on Schiff base reduction: structural and theoretical investigations
Hazari, Alokesh; Gomila, Rosa M.; Frontera, Antonio; Drew, Michael G. B.; Ghosh, Ashutosh; CrystEngComm 23 (2021) 4848–4856; doi:10.1039/D1CE00490E

data_7242950
_publ_section_title
;
 Change in molecular shapes of the trinuclear CuII2ZnII complexes on
 Schiff base reduction: structural and theoretical investigations
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              4848
_journal_page_last               4856
_journal_paper_doi               10.1039/D1CE00490E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C36 H44 Cu2 N10 O4 Zn'
_chemical_formula_weight         873.30
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-05-29 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.620(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.337(8)
_cell_length_b                   20.605(8)
_cell_length_c                   21.248(9)
_cell_measurement_reflns_used    85428
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      1.17
_cell_volume                     7634(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         25.204
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_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3600
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+7.8953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8660
_reflns_number_total             13581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00490e2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
Adding full bibliography for 7242949--7242950.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C72 H88 Cu4 N20 O8 Zn2'
_cod_original_formula_weight         1746.60
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242950
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              1279
_shelx_hkl_checksum              4013