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_7241721
_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_moiety         '0.06(Ca5.4 Cs5.4 Dy12.6 P18 S72)'
_chemical_formula_sum            'Ca0.3 Cs0.3 Dy0.7 P S4'
_chemical_formula_weight         324.86
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_audit_creation_date             2019-07-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-14 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   16.3288(4)
_cell_length_b                   16.3288(4)
_cell_length_c                   13.3220(4)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      32.93
_cell_measurement_theta_min      2.49
_cell_volume                     3076.16(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      301.39
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23058
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.495
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.825
_exptl_absorpt_correction_T_max  0.2694
_exptl_absorpt_correction_T_min  0.2252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0649 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.8359.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.156
_exptl_crystal_description       shard
_exptl_crystal_F_000             2659
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.721
_refine_diff_density_min         -3.719
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         878
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0458P)^2^+64.5478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0897
_reflns_Friedel_coverage         0.000
_reflns_number_gt                830
_reflns_number_total             878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01524e2.cif
_cod_data_source_block           Dy07
_cod_depositor_comments
'Adding full bibliography for 7241712--7241724.cif.'
_cod_original_cell_volume        3076.16(18)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ca0.30 Cs0.30 Dy0.70 P S4'
_cod_database_code               7241721
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.899
_shelx_estimated_absorpt_t_min   0.813
_olex2_refinement_description
;
1. Shared sites
{Dy1, Ca1}
2. Uiso/Uaniso restraints and constraints
Uanis(Dy1) = Uanis(Ca1)
3. Others
 1*[Sof(Cs1)]+1*[Sof(Cs2)]+1*[Sof(Cs3)]=0.15 with esd of 0.0001
 Fixed Sof: Dy1(0.35) Ca1(0.15)
;
_shelx_res_checksum              42284
_olex2_submission_special_instructions 'No special instructions were received'