Magnetic-field-tuned phase transition of a molecular material from the isolated-spin to the coupled-spin regime.
Santana, Vinicius T.; Cunha, Beatriz N.; Plutín, Ana M; Silveira, Rafael G.; Castellano, Eduardo E.; Batista, Alzir A.; Calvo, Rafael; Nascimento, Otaciro R.; Physical chemistry chemical physics : PCCP 21 (2019) 4394–4407; doi:10.1039/c8cp06719h

data_7232335
_publ_section_title
;
 Magnetic-field-tuned phase transition of a molecular material from the
 isolated-spin to the coupled-spin regime.
;
_journal_issue                   8
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              4394
_journal_page_last               4407
_journal_paper_doi               10.1039/c8cp06719h
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C20 H19 Cl Cu N4 O S'
_chemical_formula_sum            'C20 H19 Cl Cu N4 O S'
_chemical_formula_weight         462.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-09-10 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.952(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9790(3)
_cell_length_b                   14.0236(5)
_cell_length_c                   12.1193(3)
_cell_measurement_reflns_used    16840
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.999
_cell_measurement_theta_min      2.579
_cell_measurement_wavelength     0.71073
_cell_volume                     1966.97(10)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16840
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.579
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  0.7333
_exptl_absorpt_correction_T_min  0.6731
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.260
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0821P)^2^+8.4778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.1973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3134
_reflns_number_total             3856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cp06719h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7232335.cif.'
_cod_database_code               7232335
_exptl_absorpt_correction_t_ave  0.7099
_shelxl_version_number           2014/6
_shelx_res_checksum              92803