Pore space partition of a fragile Ag(i)-carboxylate framework via post-synthetic linker insertion.
Kim, Dongwook; Seong, Junmo; Han, Seungwan; Baek, Seung Bin; Lah, Myoung Soo; Chemical communications (Cambridge, England) 56 (2020) 8615–8618; doi:10.1039/d0cc03472j

data_7126731
_publ_section_title
;
 Pore space partition of a fragile Ag(i)-carboxylate framework via
 post-synthetic linker insertion.
;
_journal_issue                   61
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8615
_journal_page_last               8618
_journal_paper_doi               10.1039/d0cc03472j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C216 H131.2 Ag24 O53.6'
_chemical_formula_weight         6172.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-04 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.56(3)
_cell_angle_gamma                90
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_cell_length_c                   39.220(18)
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_cell_measurement_theta_max      25.997
_cell_measurement_theta_min      2.783
_cell_volume                     7723(4)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL BL2D-SMDC Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.962
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_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -41
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_diffrn_reflns_number            23071
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_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.783
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL3000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       plate
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         7571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0768
_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^)+(0.1563P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2134
_refine_ls_wR_factor_ref         0.2533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3396
_reflns_number_total             7571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03472j2.cif
_cod_data_source_block           1-AgBTB
_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.

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

 Adding full bibliography for 7126731--7126734.cif.
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C216 H131.20 Ag24 O53.60'
_cod_database_code               7126731
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              98549
_shelx_fab_checksum              3191