Trends in rare earth thiophosphate syntheses: Rb3Ln(PS4)2 (Ln = La, Ce, Pr), Rb3−xNaxLn(PS4)2 (Ln = Ce, Pr; x = 0.50, 0.55), and RbEuPS4 obtained by molten flux crystal growth
Breton, Logan S.; Smith, Mark D.; zur Loye, Hans-Conrad; CrystEngComm 23 (2021) 5241–5248; doi:10.1039/D1CE00703C

data_7243185
_publ_section_title
;
 Trends in rare earth thiophosphate syntheses: Rb3Ln(PS4)2 (Ln = La, Ce,
 Pr), Rb3&#x2212;xNaxLn(PS4)2 (Ln = Ce, Pr; x = 0.50, 0.55), and RbEuPS4
 obtained by molten flux crystal growth
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5241
_journal_page_last               5248
_journal_paper_doi               10.1039/D1CE00703C
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         '0.25(Eu4 P4 Rb4 S16)'
_chemical_formula_sum            'Eu P Rb S4'
_chemical_formula_weight         396.64
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-17
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-19 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3308(4)
_cell_length_b                   6.6787(2)
_cell_length_c                   6.43470(10)
_cell_measurement_reflns_used    8916
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      36.22
_cell_measurement_theta_min      3.38
_cell_volume                     744.80(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12334
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.992
_diffrn_reflns_theta_min         3.377
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.132
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1122 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.7004.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.537
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         1170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0236P)^2^+4.3127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1120
_reflns_number_total             1170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00703c2.cif
_cod_data_source_block           lb2017a_longscan
_cod_depositor_comments
'Adding full bibliography for 7243182--7243187.cif.'
_cod_database_code               7243185
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.855
_shelx_estimated_absorpt_t_min   0.499
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(Rb1A) = Uanis(Rb1B)
2. Others
 Sof(Rb1B)=0.5*(1-FVAR(2))
 Sof(Rb1A)=0.5*FVAR(2)
;
_shelx_res_checksum              32107
_shelx_hkl_checksum              58193
_olex2_submission_special_instructions 'No special instructions were received'