Cation-dependent structural phase transition and dielectric response in a family of cyano-bridged perovskite-like coordination polymers
Xu, Wei-Jian; Chen, Shao-Li; Hu, Zhi-Tao; Lin, Rui-Biao; Su, Yu-Jun; Zhang, Wei-Xiong; Chen, Xiao-Ming; Dalton Trans.  (2015) –; doi:10.1039/C5DT03481G

data_7036895
_publ_section_title
;
 Cation-dependent structural phase transition and dielectric response in a
 family of cyano-bridged perovskite-like coordination polymers
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C5DT03481G
_journal_year                    2015
_chemical_formula_sum            'C14 H24 Fe K N8'
_chemical_formula_weight         399.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-08 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.451(2)
_cell_length_b                   12.451(2)
_cell_length_c                   12.451(2)
_cell_measurement_reflns_used    573
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      3.3
_cell_volume                     1930.2(5)
_computing_cell_refinement
'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_data_reduction
'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_molecular_graphics    'SHELXTL-V (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'XtaLAB P300DS'
_diffrn_measurement_method       '/w scan'
_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  0.0301
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3714
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.8236
_exptl_absorpt_correction_T_min  0.7515
_exptl_absorpt_process_details   'REQAB; Jacobson, 1998'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0056(8)
_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   1.231
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0257P)^2^+1.3507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                138
_reflns_number_total             147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03481g2.cif
_cod_data_source_block           4_373_K
_cod_original_cell_volume        1930.1(6)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               7036895