Unexpected isotopic effect of a deuteriumed countercation on the spin-Peierls-type transitions in quasi-one-dimensional bis(maleonitriledithiolato)nickelate monoanion spin systems
Guo-Jun Yuan; Can Wang; XiaoMing Ren; Jian-Lan Liu; Chem.Commun. 47 (2011) 9489–; doi:10.1039/c1cc12221e

data_7106754
_publ_section_title
;
 Unexpected isotopic effect of a deuteriumed countercation on the
 spin-Peierls-type transitions in quasi-one-dimensional
 bis(maleonitriledithiolato)nickelate monoanion spin systems
;
_journal_name_full               Chem.Commun.
_journal_page_first              9489
_journal_paper_doi               10.1039/c1cc12221e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C20 H6 Br D5 N5 Ni S4'
_chemical_formula_weight         593.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.54(3)
_cell_angle_beta                 86.73(3)
_cell_angle_gamma                77.42(3)
_cell_formula_units_Z            4
_cell_length_a                   7.2590(15)
_cell_length_b                   12.042(2)
_cell_length_c                   26.147(5)
_cell_measurement_temperature    95(2)
_cell_volume                     2226.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1109
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22522
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    3.059
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1172
_refine_diff_density_max         4.961
_refine_diff_density_min         -3.131
_refine_diff_density_rms         0.515
_refine_ls_extinction_coef       0.0068(15)
_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   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         8277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.2736
_refine_ls_R_factor_gt           0.2664
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+711.8755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5616
_refine_ls_wR_factor_ref         0.5639
_reflns_number_gt                7527
_reflns_number_total             8277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12221e.txt
_cod_data_source_block           2
_cod_original_cell_volume        2227.0(8)
_cod_database_code               7106754