An optoelectronic duple bistable phosphate with ultrahigh thermal stability
Shen, Yaoguo; Zhao, Sangen; Wang, Chenxi; Wang, Zujian; Feng, Jianghe; Hong, Maochun; Luo, Junhua; Journal of Materials Chemistry C 6 (2018) 388–; doi:10.1039/C7TC04644H

data_7236977
_publ_section_title
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 An optoelectronic duple bistable phosphate with ultrahigh thermal
 stability
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_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              388
_journal_paper_doi               10.1039/C7TC04644H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'Cd Cs O4 P'
_chemical_formula_weight         340.28
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-07-08 deposited with the CCDC.
2017-11-23 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                   9.3971(8)
_cell_length_b                   5.6764(6)
_cell_length_c                   9.3171(11)
_cell_measurement_reflns_used    854
_cell_measurement_temperature    460(2)
_cell_measurement_theta_max      28.0260
_cell_measurement_theta_min      4.2070
_cell_volume                     496.99(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      460(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1777
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    11.831
_exptl_absorpt_correction_T_max  0.4914
_exptl_absorpt_correction_T_min  0.3310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         556
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0556P)^2^+3.0312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                489
_reflns_number_total             556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc04644h2.cif
_cod_data_source_block           CCPO_460K_absyg
_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 
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_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7236977