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_7056423
_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         'C38 H34 Cl4 Cu2 N6 S2'
_chemical_formula_sum            'C38 H34 Cl4 Cu2 N6 S2'
_chemical_formula_weight         907.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-06-29T21:04:25-00:00
_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                90.000(5)
_cell_angle_beta                 98.637(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   6.340(5)
_cell_length_b                   15.756(5)
_cell_length_c                   19.015(5)
_cell_measurement_reflns_used    1970
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.9185
_cell_measurement_theta_min      2.523
_cell_measurement_wavelength     0.71073
_cell_volume                     1877.9(17)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_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      110(2)
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 0.998
_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
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3829
_diffrn_reflns_point_group_measured_fraction_full 0
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        0.5
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         1.686
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.9545
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0815P)^2^+2.3929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.138
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0
_reflns_number_gt                3100
_reflns_number_total             3829
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01581j2.cif
_cod_data_source_block           cucldphpztz
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7056423
_shelx_estimated_absorpt_t_min   0.659
_shelx_estimated_absorpt_t_max   0.955
_shelxl_version_number           2014-3
_shelx_res_checksum              71990