Perchlorate-induced structural diversity in thiosemicarbazone copper(ii) complexes provides insights to understand the reactivity in acidic and basic media
Gil-García, Rubén; Madariaga, Gotzon; Jiménez-Pérez, Alondra; Herrán-Torres, Ignacio; Gago-González, Adrián; Ugalde, María; Januskaitis, Vaidas; Barrera-García, Joaquín; Insausti, Maite; S. Galletero, María; Borrás, Joaquín; Cuevas, José Vicente; Pedrido, Rosa; Gómez-Saiz, Patricia; Lezama, Luis; García-Tojal, Javier; CrystEngComm 25 (2023) 2213–2226; doi:10.1039/D3CE00119A

data_7246402
_publ_section_title
;
 Perchlorate-induced structural diversity in thiosemicarbazone copper(ii)
 complexes provides insights to understand the reactivity in acidic and
 basic media
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2213
_journal_page_last               2226
_journal_paper_doi               10.1039/D3CE00119A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C21 H21 Cu2 N12 S3, Cl O4, 2(H2 O)'
_chemical_formula_sum            'C21 H25 Cl Cu2 N12 O6 S3'
_chemical_formula_weight         800.24
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2020-11-09T16:46:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-11-04 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.860(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.963(3)
_cell_length_b                   10.1822(13)
_cell_length_c                   18.387(3)
_cell_measurement_reflns_used    8769
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.20
_cell_measurement_theta_min      3.31
_cell_volume                     3174.1(9)
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.1736
_diffrn_reflns_Laue_measured_fraction_full 0.97
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34357
_diffrn_reflns_point_group_measured_fraction_full 0.97
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         31.402
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  0.7193
_exptl_absorpt_correction_T_min  0.7162
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.06
_exptl_crystal_size_rad          0.134
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         9647
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.9
_refine_ls_R_factor_all          0.187
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                3516
_reflns_number_total             9647
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00119a2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7246399--7246403.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7246402