Comprehensively understanding the distinct properties of crystal structure, phase transition and dielectrics in [M(crown)n]ReO4 (M+ = Na+, K+, NH4+; crown = 15-crown-5, 18-crown-6; n = 1 or 2)
Yuan, Guo-Jun; Pan, Xue-Wei; Gao, Yan; Jiang, You-Fang; Li, Li; Ren, Xiao-Ming; CrystEngComm 26 (2024) 3704–3713; doi:10.1039/D4CE00435C

data_7248686
_publ_section_title
;
 Comprehensively understanding the distinct properties of crystal
 structure, phase transition and dielectrics in [M(crown)n]ReO4 (M+ = Na+,
 K+, NH4+; crown = 15-crown-5, 18-crown-6; n = 1 or 2)
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              3704
_journal_page_last               3713
_journal_paper_doi               10.1039/D4CE00435C
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C12 H24 Na O10 Re'
_chemical_formula_sum            'C12 H24 Na O10 Re'
_chemical_formula_weight         537.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-01-29 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.868(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.679(7)
_cell_length_b                   11.127(3)
_cell_length_c                   12.959(4)
_cell_measurement_reflns_used    3986
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.38
_cell_volume                     3676.2(18)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9111
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.597
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.680
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2175
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1533 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.2917.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_refine_diff_density_max         0.701
_refine_diff_density_min         -2.258
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3251
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0588P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2672
_reflns_number_total             3251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00435c2.cif
_cod_data_source_block           225_0m
_cod_depositor_comments
'Adding full bibliography for 7248686--7248690.cif.'
_cod_original_cell_volume        3676.1(18)
_cod_database_code               7248686
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O6A-C12A
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O6A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O6A) = Uanis(O6)
4. Others
 Fixed Sof: H11C(0.5) H11D(0.5) H11A(0.5) H11B(0.5) O6(0.5) C12(0.5) H12A(0.5)
 H12B(0.5) O6A(0.5) C12A(0.5) H12C(0.5) H12D(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11C,H11D),
 C11(H11A,H11B), C12(H12A,H12B), C12A(H12C,H12D)
;
_shelx_res_checksum              14066
_olex2_submission_special_instructions 'No special instructions were received'