Delicate, a study of the structural changes in ten-coordinated La(iii), Ce(iii), Pr(iii), Nd(iii), Sm(iii) and Eu(iii) sulfates
Storm Thomsen, Maria; Sørensen, Thomas Just; Dalton Transactions  (2022) –; doi:10.1039/D2DT00832G

data_7710417
_publ_section_title
;
 Delicate, a study of the structural changes in ten-coordinated La(iii),
 Ce(iii), Pr(iii), Nd(iii), Sm(iii) and Eu(iii) sulfates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00832G
_journal_year                    2022
_chemical_formula_moiety         'K6 O24 Pr2 S6'
_chemical_formula_sum            'K6 O24 Pr2 S6'
_chemical_formula_weight         1092.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-04
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-03-04 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.128(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1782(12)
_cell_length_b                   16.310(2)
_cell_length_c                   7.6728(10)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100
_cell_measurement_theta_max      45.24
_cell_measurement_theta_min      2.50
_cell_volume                     1071.4(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0494
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18933
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.318
_diffrn_reflns_theta_min         2.498
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.360
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.5650
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1023 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.7544.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.387
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.174
_refine_diff_density_min         -2.352
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2677
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0183P)^2^+9.6330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2497
_reflns_number_total             2677
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00832g7.cif
_cod_data_source_block           mo_d8v4938_0m
_cod_database_code               7710417
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.664
_shelx_estimated_absorpt_t_min   0.313
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(K3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
2. Others
 Sof(K2A)=0.25*(1-FVAR(2))
 Sof(K2)=0.25*FVAR(2)
;
_shelx_res_checksum              47789
_olex2_submission_special_instructions 'No special instructions were received'