Recurrent π(arene)•••π(chelate ring) motifs in four trinuclear CuII2MII (M = Cd/Zn) complexes derived from an unsymmetrical N2O2 donor ligand: structural and theoretical investigations
Maity, Souvik; Ghosh, Tanmoy Kumar; Gomila, Rosa Maria; Frontera, Antonio; Ghosh, Ashutosh; CrystEngComm  (2020) –; doi:10.1039/D0CE01219J

data_7241399
_publ_section_title
;
 Recurrent \p(arene)&#x2022;&#x2022;&#x2022;\p(chelate ring) motifs in
 four trinuclear CuII2MII (M = Cd/Zn) complexes derived from an
 unsymmetrical N2O2 donor ligand: structural and theoretical
 investigations
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01219J
_journal_year                    2020
_chemical_formula_sum            'C40 H36 Cd Cu2 N10 O4'
_chemical_formula_weight         960.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-10-02 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.931(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.5879(19)
_cell_length_b                   10.0363(8)
_cell_length_c                   15.8719(12)
_cell_measurement_reflns_used    22286
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.302
_cell_measurement_theta_min      1.616
_cell_volume                     4015.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_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  0.0373
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22286
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.302
_diffrn_reflns_theta_min         1.616
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  0.612
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.205
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.485
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3623
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.486
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+8.5154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2858
_reflns_number_total             3623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01219j2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' 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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7241399
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              91922