Two highly stable inorganic‒organic hybrid 3D frameworks based on Cu‒Ln incorporated polyoxometalates for selective dye removal and proton conduction
Zhang, Rong-Tao; Xiao, Hui-Ping; Li, Zhong; Wang, Min; Xie, Yu-Feng; Ye, Yi-Da; Li, Xin-Xiong; Zheng, Shou-Tian; CrystEngComm 23 (2021) 2973–2981; doi:10.1039/D1CE00218J

data_7242409
_publ_section_title
;
 Two highly stable inorganic--organic hybrid 3D frameworks based on Cu--Ln
 incorporated polyoxometalates for selective dye removal and proton
 conduction
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2973
_journal_page_last               2981
_journal_paper_doi               10.1039/D1CE00218J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C40 H78 Ce Cu2 N8 O62 P W11'
_chemical_formula_weight         3983.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-11 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.549(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.1444(18)
_cell_length_b                   14.5741(11)
_cell_length_c                   28.230(2)
_cell_measurement_reflns_used    89957
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      25.0945
_cell_measurement_theta_min      2.5455
_cell_volume                     8893.1(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruke duo apx2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            87576
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.180
_diffrn_reflns_theta_max         25.180
_diffrn_reflns_theta_min         1.318
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    15.254
_exptl_absorpt_correction_T_max  0.2586
_exptl_absorpt_correction_T_min  0.1269
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.975
_exptl_crystal_density_meas      ?
_exptl_crystal_description       bar
_exptl_crystal_F_000             7260
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.491
_refine_diff_density_min         -1.951
_refine_diff_density_rms         0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         15909
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+290.9885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12599
_reflns_number_total             15909
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00218j2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242409--7242410.cif.
;
_cod_original_cell_volume        8893.2(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242409
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              76726
_shelx_hkl_checksum              17505
_shelx_fab_checksum              14423