[C5H12N]CdCl3: an ABX3 perovskite-type semiconducting switchable dielectric phase transition material
Zeb, Aurang; Sun, Zhihua; Khan, Tariq; Asghar, Muhammad Adnan; Wu, Zhenyue; Li, Lina; Ji, Chengmin; Luo, Junhua; Inorganic Chemistry Frontiers 4 (2017) 1485–; doi:10.1039/C7QI00301C

data_4349741
_publ_section_title
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 [C5H12N]CdCl3: an ABX3 perovskite-type semiconducting switchable
 dielectric phase transition material
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_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1485
_journal_paper_doi               10.1039/C7QI00301C
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C5 H12 N, Cd Cl3'
_chemical_formula_sum            'C5 H12 Cd Cl3 N'
_chemical_formula_weight         304.91
_chemical_name_common            'N-methylpyrrolidinium cadmium trichloride'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
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2017-05-29 deposited with the CCDC.
2017-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8934(10)
_cell_length_b                   6.7188(3)
_cell_length_c                   9.9423(5)
_cell_measurement_reflns_used    1524
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      28.3620
_cell_measurement_theta_min      3.9110
_cell_volume                     994.88(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      280(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3455
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    2.934
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83646
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             592
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0225(11)
_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   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1106
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+1.5324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                849
_reflns_number_total             1106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qi00301c2.cif
_cod_data_source_block           280K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               4349741