H-shaped oxalate-bridging lanthanoid-incorporated arsenotungstates.
Chen, Hanhan; Xiao, Zikang; Yan, Bing; Wu, Hechen; Ma, Pengtao; Wang, Jingping; Niu, Jingyang; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15731–15738; doi:10.1039/d0dt02792h

data_7705668
_publ_section_title
;
 H-shaped oxalate-bridging lanthanoid-incorporated arsenotungstates.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15731
_journal_page_last               15738
_journal_paper_doi               10.1039/d0dt02792h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'K17Na2H5, 2(Pr(As2W19O67H2O) 2(H2O) (C2O4)), 52(H2O)'
_chemical_formula_sum            'C2 H121 As4 K17 Na2 O200 Pr2 W38'
_chemical_formula_weight         11623.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-05 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                67.2070(10)
_cell_angle_beta                 81.0460(10)
_cell_angle_gamma                79.9610(10)
_cell_formula_units_Z            1
_cell_length_a                   12.3275(2)
_cell_length_b                   18.5853(3)
_cell_length_c                   22.9955(4)
_cell_measurement_reflns_used    9741
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.27
_cell_volume                     4760.14(14)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      150.01
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60416
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         2.227
_diffrn_source_type              Microfocus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    24.539
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1348 before and 0.0642 after correction. The Ratio of minimum to maximum transmission is 0.5887. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    4.013
_exptl_crystal_description       plate
_exptl_crystal_F_000             5019
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.759
_refine_diff_density_min         -2.435
_refine_diff_density_rms         0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         16910
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0239P)^2^+126.0536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14554
_reflns_number_total             16910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02792h2.cif
_cod_data_source_block           2018536
_cod_depositor_comments
'Adding full bibliography for 7705668--7705670.cif.'
_cod_original_cell_volume        4760.15(14)
_cod_database_code               7705668
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.640
_shelx_estimated_absorpt_t_min   0.173
_diffrn_source_source            'Incoatc Ius 3.0 '
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O36) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
2. Others
 Fixed Sof: K7(0.7) K8(0.65) K9(0.65) K10(0.5) O14W(0.55) O17W(0.5) O29W(0.5)
 O30W(0.45) O35W(0.5) O18W(0.5) O19W(0.5) O31W(0.5) O32W(0.5) O24W(0.5)
 O34W(0.5) O36W(0.5) O37W(0.5) O38W(0.5) O39W(0.5) O40W(0.5)
;
_shelx_res_checksum              16280
_shelx_fab_checksum              78779
_olex2_submission_special_instructions 'No special instructions were received'