Isostructural phase transition, quasielastic neutron scattering and magnetic resonance studies of a bistable dielectric ion-pair crystal [(CH<sub>3</sub>)<sub>2</sub>NH<sub>2</sub>]<sub>2</sub>KCr(CN)<sub>6</sub>.
Rok, M.; Bator, G.; Zarychta, B.; Dziuk, B.; Repeć, J; Medycki, W.; Zamponi, M.; Usevičius, G; Šimėnas, M; Banys, J.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4190–4202; doi:10.1039/c8dt05082a

data_7049046
_publ_section_title
;
 Isostructural phase transition, quasielastic neutron scattering and
 magnetic resonance studies of a bistable dielectric ion-pair crystal
 [(CH<sub>3</sub>)<sub>2</sub>NH<sub>2</sub>]<sub>2</sub>KCr(CN)<sub>6</sub>.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4190
_journal_page_last               4202
_journal_paper_doi               10.1039/c8dt05082a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C6 Cr K N6, 2(C2 H8 N)'
_chemical_formula_sum            'C10 H16 Cr K N8'
_chemical_formula_weight         339.41
_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_Hall           '-P 4 2n'
_space_group_name_H-M_alt        'P 4/m n c'
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-11-16 deposited with the CCDC.    2019-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.35570(10)
_cell_length_b                   8.35570(10)
_cell_length_c                   11.8796(3)
_cell_measurement_reflns_used    5809
_cell_measurement_temperature    140
_cell_measurement_theta_max      29.401
_cell_measurement_theta_min      3.448
_cell_volume                     829.41(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      140
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       '4-circle kappa geometry goniometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur System'
_diffrn_measurement_method       \w--scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5809
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.401
_diffrn_reflns_theta_min         3.448
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       block
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0126P)^2^+2.8245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                500
_reflns_number_total             575
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05082a2.cif
_cod_data_source_block           bd231_a
_cod_depositor_comments
'Adding full bibliography for 7049046--7049047.cif.'
_cod_database_code               7049046
_shelxl_version_number           2014-3
_shelx_res_checksum              47095