Structural phase transition driven by spin-lattice interaction in a quasi-one-dimensional spin system of [1-(4'-iodobenzyl)pyridinium][Ni(mnt)2].
Ren, X. M.; Akutagawa, T.; Nishihara, S.; Nakamura, T.; Fujita, W.; Awaga, K.; The journal of physical chemistry. B 109 (2005) 16610–16615; doi:10.1021/jp051995g

data_1506394
_publ_section_title
;
 Structural phase transition driven by spin-lattice interaction in a
 quasi-one-dimensional spin system of
 [1-(4'-iodobenzyl)pyridinium][Ni(mnt)2].
;
_journal_issue                   35
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              16610
_journal_page_last               16615
_journal_paper_doi               10.1021/jp051995g
_journal_volume                  109
_journal_year                    2005
_chemical_formula_sum            'C20 H11 I N5 Ni S4'
_chemical_formula_weight         635.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                88.57(3)
_cell_angle_beta                 87.29(3)
_cell_angle_gamma                77.27(3)
_cell_formula_units_Z            4
_cell_length_a                   7.3869(15)
_cell_length_b                   11.886(2)
_cell_length_c                   26.181(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2239.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.2314
_diffrn_reflns_av_sigmaI/netI    0.3730
_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            25933
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    2.637
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1244
_refine_diff_density_max         6.779
_refine_diff_density_min         -2.542
_refine_diff_density_rms         0.445
_refine_ls_extinction_coef       0.0000(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   1.489
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.489
_refine_ls_R_factor_all          0.2983
_refine_ls_R_factor_gt           0.2484
_refine_ls_shift/su_max          3.698
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5275
_refine_ls_wR_factor_ref         0.5586
_reflns_number_gt                3975
_reflns_number_total             7842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp051995gsi20050418_062410.cif
_cod_data_source_block           Ni100K
_cod_original_cell_volume        2239.5(8)
_cod_database_code               1506394