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_1506393
_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           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 102.64(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.565(12)
_cell_length_b                   26.64(4)
_cell_length_c                   12.00(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2360(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28966
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.502
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1244
_refine_diff_density_max         1.660
_refine_diff_density_min         -1.775
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+4.0256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                3625
_reflns_number_total             4625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp051995gsi20050418_062410.cif
_cod_data_source_block           Ni293K
_cod_original_cell_volume        2360(7)
_cod_database_code               1506393