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_7126733
_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            'C252.21 H144.14 Ag24 N6.04 O48'
_chemical_formula_weight         6615.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 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                 107.21(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   34.592(7)
_cell_length_b                   6.2570(13)
_cell_length_c                   35.505(18)
_cell_measurement_reflns_used    79935
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.198
_cell_measurement_theta_min      1.697
_cell_volume                     7341(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      296(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_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  0.0381
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            20422
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        23.198
_diffrn_reflns_theta_max         23.198
_diffrn_reflns_theta_min         1.697
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL3000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       plate
_exptl_crystal_F_000             3212
_exptl_crystal_size_max          0.058
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.021
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         10393
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1020P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1557
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                7322
_reflns_number_total             10393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03472j2.cif
_cod_data_source_block           2-AgBTB-dpey
_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'
_cod_database_code               7126733
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              30980
_shelx_fab_checksum              64293