Dimensional reduction upon calcium incorporation in Cs0.3(Ca0.3Ln0.7)PS4 and Cs0.5(Ca0.5Ln0.5)PS4
Klepov, Vladislav V.; Kocevski, Vancho; Besmann, Theodore M.; zur Loye, Hans-Conrad; CrystEngComm 23 (2021) 831–840; doi:10.1039/D0CE01524E

data_7241718
_publ_section_title
;
 Dimensional reduction upon calcium incorporation in Cs0.3(Ca0.3Ln0.7)PS4
 and Cs0.5(Ca0.5Ln0.5)PS4
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              831
_journal_page_last               840
_journal_paper_doi               10.1039/D0CE01524E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'Ca0.5 Cs0.5 Nd0.5 P S4'
_chemical_formula_weight         317.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-10-14 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.8709(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.1970(2)
_cell_length_b                   9.2233(2)
_cell_length_c                   16.7149(4)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      34.57
_cell_measurement_theta_min      3.18
_cell_volume                     1376.52(5)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17462
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.492
_diffrn_reflns_theta_min         2.510
_exptl_absorpt_coefficient_mu    8.150
_exptl_absorpt_correction_T_max  0.4969
_exptl_absorpt_correction_T_min  0.3999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.067
_exptl_crystal_description       plate
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0370P)^2^+4.0316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1678
_reflns_number_total             1748
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01524e2.cif
_cod_data_source_block           Nd05
_cod_depositor_comments
'Adding full bibliography for 7241712--7241724.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Ca0.50 Cs0.50 Nd0.50 P S4'
_cod_database_code               7241718
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              19550