High temperature molecular-based phase transition compounds with tunable and switchable dielectric properties
Wan, Min; Wang, Yan-Ning; Liu, Jing-Yuan; Tong, Liang; Ye, Si-Yu; Li, Jun-Yi; Chen, Li-Zhuang; CrystEngComm 24 (2022) 782–787; doi:10.1039/D1CE01488A

data_7244198
_publ_section_title
;
 High temperature molecular-based phase transition compounds with tunable
 and switchable dielectric properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              782
_journal_page_last               787
_journal_paper_doi               10.1039/D1CE01488A
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         '2(O4 Re), C8 H17 Br N2'
_chemical_formula_sum            'C8 H17 Br N2 O8 Re2'
_chemical_formula_weight         721.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-08-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-29 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.191(2)
_cell_angle_beta                 93.865(2)
_cell_angle_gamma                109.561(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6333(13)
_cell_length_b                   8.2742(14)
_cell_length_c                   13.236(2)
_cell_measurement_reflns_used    2947
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.61
_cell_volume                     785.6(2)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2987
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         3.00
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.972
_exptl_absorpt_correction_T_max  0.2425
_exptl_absorpt_correction_T_min  0.2034
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    3.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.867
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1637
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0230P)^2^+0.9462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                1518
_reflns_number_total             1637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ce01488a2.cif
_cod_data_source_block           BrEtdabcoReO4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7244198--7244201.cif.
;
_cod_original_cell_volume        785.7(2)
_cod_database_code               7244198
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2. Rigid bond restraints
 Br1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Br1 \\sim O9: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Br1) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
4.a Ternary CH refined with riding coordinates:
 N2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C6(H6A,H6B), C8(H8A,H8B), C12(H12A,H12B), C4(H4A,H4B), C7(H7A,
 H7B), C1(H1A,H1B), C14(H14A,H14B)
;
_olex2_submission_special_instructions 'No special instructions were received'