Observation of divergent isotope effects as well as metal ion-modulated T(C) and spin-canting nature in isostructural supramolecular magnets.
Pei, Wen-Bo; Wu, Jian-Sheng; Ren, Xiao-Ming; Tian, Zheng-Fang; Xie, Jingli; Dalton transactions (Cambridge, England : 2003) 41 (2012) 7609–7619; doi:10.1039/c2dt30215b

data_7019345
_publ_section_title
;
 Observation of divergent isotope effects as well as metal ion-modulated
 T(C) and spin-canting nature in isostructural supramolecular magnets.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7609
_journal_page_last               7619
_journal_paper_doi               10.1039/c2dt30215b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C8 N4 Pt S4, C5 H7 N2'
_chemical_formula_sum            'C13 H7 N6 Pt S4'
_chemical_formula_weight         570.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.504(3)
_cell_length_b                   6.5122(4)
_cell_length_c                   12.9716(9)
_cell_measurement_temperature    296(2)
_cell_volume                     3492.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13193
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    8.521
_exptl_absorpt_correction_T_max  0.3613
_exptl_absorpt_correction_T_min  0.2805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.801
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0928P)^2^+1.8219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                2989
_reflns_number_total             3403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30215b.txt
_cod_data_source_block           752520
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7019345