High-temperature structural phase transition coupled with dielectric switching in an organic-inorganic hybrid crystal: [NH3(CH2)2Br]3CdBr5.
Chen, Hai-Peng; Wang, Zhong-Xia; Chen, Cheng; Lu, Yang; Yin, Zi; Sun, Xiao-Fen; Fu, Da-Wei; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4711–4716; doi:10.1039/c6dt04799h

data_7042400
_publ_section_title
;
 High-temperature structural phase transition coupled with dielectric
 switching in an organic-inorganic hybrid crystal: [NH3(CH2)2Br]3CdBr5.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4711
_journal_page_last               4716
_journal_paper_doi               10.1039/c6dt04799h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'Br5 Cd, C6 H21 Br3 N3'
_chemical_formula_sum            'C6 H21 Br8 Cd N3'
_chemical_formula_weight         886.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-26 deposited with the CCDC.
2017-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            44
_cell_length_a                   23.84(5)
_cell_length_b                   7.875(11)
_cell_length_c                   23.38(4)
_cell_measurement_reflns_used    4904
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.476
_cell_measurement_theta_min      1.743
_cell_volume                     4291(13)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz,2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15081
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    15.601
_exptl_absorpt_correction_T_max  0.031
_exptl_absorpt_correction_T_min  0.021
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             4268
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_refine_diff_density_max         4.125
_refine_diff_density_min         -2.729
_refine_diff_density_rms         0.389
_refine_ls_extinction_coef       0.00101(9)
_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   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         4904
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0676
_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^)+(0.0942P)^2^+20.5564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1942
_reflns_number_gt                3568
_reflns_number_total             4904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04799h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7042400--7042401.cif.
;
_cod_original_cell_volume        4290(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7042400