A phosphonate–lanthanoid polyoxometalate coordination polymer: {Ce2P2W16O60L2}n zipper chains
Wang, Wenyan; Izarova, Natalya V.; van Leusen, Jan; Kögerler, Paul; CrystEngComm 23 (2021) 5989–5993; doi:10.1039/D1CE00896J

data_7243451
_publ_section_title
;
 A phosphonate--lanthanoid polyoxometalate coordination polymer:
 {Ce2P2W16O60L2}n zipper chains
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5989
_journal_page_last               5993
_journal_paper_doi               10.1039/D1CE00896J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C17 H88 Ce2.5 N2.5 O91 P4 W16'
_chemical_formula_weight         5199.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-17 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.89(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.850(5)
_cell_length_b                   13.375(3)
_cell_length_c                   27.037(5)
_cell_measurement_reflns_used    50369
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.66
_cell_volume                     9343(3)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_data_reduction
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            120890
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         1.725
_diffrn_source                   'Genix Mo'
_exptl_absorpt_coefficient_mu    20.989
_exptl_absorpt_correction_T_max  0.1185
_exptl_absorpt_correction_T_min  0.0276
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration.
Afterwards scaling of reflection intensities was performed within STOE LANA.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             9298
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.197
_refine_diff_density_min         -4.281
_refine_diff_density_rms         0.613
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.345(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         17714
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0692
_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^)+(0.1712P)^2^+26.1504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.1919
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                16927
_reflns_number_total             17714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00896j2.cif
_cod_data_source_block           cephp2_a_sq
_cod_depositor_comments          'Adding full bibliography for 7243451.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C17 H88 Ce2.50 N2.50 O91 P4 W16'
_cod_database_code               7243451
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.062
_shelx_estimated_absorpt_t_max   0.420
_shelx_res_checksum              78156
_shelx_hkl_checksum              40394
_shelx_fab_checksum              44653