Structural characterization, phase transition and switchable dielectric behaviors in a new zigzag chain organic-inorganic hybrid compound: [C3H7NH3]2SbI5.
Mao, Chen-Yu; Liao, Wei-Qiang; Wang, Zhong-Xia; Li, Peng-Fei; Lv, Xing-Hui; Ye, Heng-Yun; Zhang, Yi; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5229–5233; doi:10.1039/c5dt04939c

data_7038411
_publ_section_title
;
 Structural characterization, phase transition and switchable dielectric
 behaviors in a new zigzag chain organic-inorganic hybrid compound:
 [C3H7NH3]2SbI5.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5229
_journal_page_last               5233
_journal_paper_doi               10.1039/c5dt04939c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'I4 Sb, 2(C3 H10 N), I'
_chemical_formula_sum            'C6 H20 I5 N2 Sb'
_chemical_formula_weight         876.50
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1kbymg
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-22 deposited with the CCDC.
2016-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.645(11)
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_cell_length_c                   29.60(2)
_cell_measurement_reflns_used    3407
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      2.604
_cell_volume                     3883(4)
_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_publication_material  'PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            29348
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.604
_exptl_absorpt_coefficient_mu    9.349
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.998
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
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_refine_diff_density_max         1.356
_refine_diff_density_min         -1.343
_refine_diff_density_rms         0.312
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3392
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+335.7228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3066
_reflns_number_total             3407
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04939c2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038410--7038411.cif.
;
_cod_original_cell_volume        3884(4)
_cod_database_code               7038411
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              30205