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_7242410
_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            'C60 H120 Cu2 N12 Nd2 O112 P2 W22'
_chemical_formula_weight         7323.87
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.912(4)
_cell_length_b                   19.180(2)
_cell_length_c                   22.158(3)
_cell_measurement_reflns_used    57683
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      25.0385
_cell_measurement_theta_min      2.1935
_cell_volume                     15687(3)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0482
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55001
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.509
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    17.095
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4963
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    3.101
_exptl_crystal_density_meas      ?
_exptl_crystal_description       flake
_exptl_crystal_F_000             13184
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         3.338
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         13902
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+477.8199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10923
_reflns_number_total             13902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00218j2.cif
_cod_data_source_block           1_sq_CCDC1
_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_database_code               7242410
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              56930
_shelx_hkl_checksum              99944
_shelx_fab_checksum              25077