Prominent dielectric transitions in layered organic‒inorganic hybrids: (isoamyl-ammonium)2CdX4 (X = Cl and Br)
Wang, Zhongxia; Lv, Xing-Hui; Liu, Yu-Ling; Lu, Yang; Chen, Hai-Peng; Ge, Jia-Zhen; Inorganic Chemistry Frontiers 4 (2017) 1330–; doi:10.1039/C7QI00270J

data_4349732
_publ_section_title
;
 Prominent dielectric transitions in layered organic--inorganic hybrids:
 (isoamyl-ammonium)2CdX4 (X = Cl and Br)
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1330
_journal_paper_doi               10.1039/C7QI00270J
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'Br4 Cd, 2(C5 H14 N)'
_chemical_formula_sum            'C10 H28 Br4 Cd N2'
_chemical_formula_weight         608.35
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-20 deposited with the CCDC.
2017-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0554(10)
_cell_length_b                   33.2382(9)
_cell_length_c                   8.0623(5)
_cell_measurement_reflns_used    109
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.4510
_cell_volume                     2158.7(3)
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.543
_diffrn_measured_fraction_theta_max 0.548
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1299
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.543
_diffrn_reflns_Laue_measured_fraction_max 0.548
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4805
_diffrn_reflns_point_group_measured_fraction_full 0.543
_diffrn_reflns_point_group_measured_fraction_max 0.548
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.402
_diffrn_reflns_theta_min         2.451
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.404
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.074
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         729
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.1074
_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^)+(0.1594P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2686
_refine_ls_wR_factor_ref         0.3026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                483
_reflns_number_total             729
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00270j2.cif
_cod_data_source_block           1
_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/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 
;
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               4349732
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              49215