A Layered Hybrid Rare-Earth Double Perovskite with Two Continuous Reversible Phase Transitions Induced By Unusual Two Driving Gears of Fan-Like Rotation Movements
Li, Duo-Fu; Guo, Feng; He, Xiao-Li; Wu, Yao-Zhen; Deng, Xiang-Hong; Yang, Kang-Ping; Sui, Yan; Li, Yongxiu; CrystEngComm  (2022) –; doi:10.1039/D2CE01297A

data_7245740
_publ_section_title
;
 A Layered Hybrid Rare-Earth Double Perovskite with Two Continuous
 Reversible Phase Transitions Induced By Unusual Two Driving Gears of
 Fan-Like Rotation Movements
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01297A
_journal_year                    2022
_chemical_formula_moiety         'Eu K N8 O24, 4(C7 H14 N)'
_chemical_formula_sum            'C28 H56 Eu K N12 O24'
_chemical_formula_weight         1135.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2022-09-09 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.091(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4896(6)
_cell_length_b                   9.8579(3)
_cell_length_c                   23.1307(7)
_cell_measurement_reflns_used    4073
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      28.8140
_cell_measurement_theta_min      3.5300
_cell_volume                     4444.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.799
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.799
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5332
_diffrn_reflns_point_group_measured_fraction_full 0.799
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.499
_diffrn_reflns_theta_min         3.354
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0271P)^2^+12.1827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2740
_reflns_number_total             3215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01297a2.cif
_cod_data_source_block           20211126-LDF-351-233K
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7245740
_shelx_estimated_absorpt_t_min   0.740
_shelx_estimated_absorpt_t_max   0.795
_shelxl_version_number           2014-3
_shelx_res_checksum              29320
_shelx_hkl_checksum              13563