One-Dimensional Cadmium Thiocyanate Perovskite Ferroelastics Tuned by Halogen Substitution
He, Lei; Zhou, Lin; Shi, Ping-Ping; Ye, Qiong; Fu, Da-Wei; Chemistry of Materials  (2019) –; doi:10.1021/acs.chemmater.9b04232

data_4003441
_publ_section_title
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 One-Dimensional Cadmium Thiocyanate Perovskite Ferroelastics Tuned by
 Halogen Substitution
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_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b04232
_journal_year                    2019
_chemical_formula_sum            'C10 H17 Br Cd N4 S3'
_chemical_formula_weight         481.77
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.8431(14)
_cell_length_b                   9.8431(14)
_cell_length_c                   10.8128(13)
_cell_measurement_reflns_used    205
_cell_measurement_temperature    383(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      3.04
_cell_volume                     907.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      383(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_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  0.0929
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3933
_diffrn_reflns_theta_full        30.40
_diffrn_reflns_theta_max         30.40
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    3.741
_exptl_absorpt_correction_T_max  0.478
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.053
_refine_diff_density_min         -2.540
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.336
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         495
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.4592
_refine_ls_R_factor_gt           0.3351
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5509
_refine_ls_wR_factor_ref         0.5691
_reflns_number_gt                205
_reflns_number_total             495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9b04232_si_009.cif
_cod_data_source_block           Br_383K
_cod_depositor_comments
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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/ACS/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 
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_cod_original_cell_volume        907.3(3)
_cod_database_code               4003441