Effects of the substituents of pyrazole/thiazine ligands on the magnetic properties of chloro-bridged Cu(II) complexes
Torres-García, Pablo; Luna-Giles, Francisco; Garcia, Bernalte; Platas-Iglesias, Carlos; Esteban-Gómez, David; Vinuelas-Zahinos, E.; New J. Chem. 41 (2017) 8818–8827; doi:10.1039/C7NJ01581J

data_7056422
_publ_section_title
;
 Effects of the substituents of pyrazole/thiazine ligands on the magnetic
 properties of chloro-bridged Cu(II) complexes
;
_journal_issue                   17
_journal_name_full               'New J. Chem.'
_journal_page_first              8818
_journal_page_last               8827
_journal_paper_doi               10.1039/C7NJ01581J
_journal_volume                  41
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C14 H18 Cl4 Cu2 N6 S2'
_chemical_formula_sum            'C14 H18 Cl4 Cu2 N6 S2'
_chemical_formula_weight         603.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-06-29T20:20:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-07-06 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.6000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2598(14)
_cell_length_b                   8.9759(7)
_cell_length_c                   14.2902(12)
_cell_measurement_reflns_used    12014
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.5
_cell_measurement_wavelength     0.71073
_cell_volume                     2121.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12014
_diffrn_reflns_point_group_measured_fraction_full 0
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        0.5
_diffrn_reflns_theta_max         28.221
_diffrn_reflns_theta_min         2.463
_exptl_absorpt_coefficient_mu    2.72
_exptl_absorpt_correction_T_max  0.5614
_exptl_absorpt_correction_T_min  0.4959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.422
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+7.4127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1021
_reflns_Friedel_coverage         0
_reflns_number_gt                2300
_reflns_number_total             2482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01581j2.cif
_cod_data_source_block           cupztz
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7056422
_shelx_estimated_absorpt_t_min   0.496
_shelx_estimated_absorpt_t_max   0.561
_shelxl_version_number           2014-3
_shelx_res_checksum              67214