Improved performance of the pyrimidine-modified porous In-MOF and an in situ prepared composite Ag@In-MOF material
Jin, Jing; Xue, Juanjuan; Wu, Dan; Yang, Guoping; Wang, Yaoyu; Chemical Communications  (2022) –; doi:10.1039/D2CC02639B

data_7130261
_publ_section_title
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 Improved performance of the pyrimidine-modified porous In-MOF and an in
 situ prepared composite Ag@In-MOF material
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02639B
_journal_year                    2022
_chemical_formula_moiety         'C10 H5 In N O5'
_chemical_formula_sum            'C10 H5 In N O5'
_chemical_formula_weight         333.97
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc27t0kn
_audit_creation_date             2020-12-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2021-04-23 deposited with the CCDC.	2022-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   21.661(6)
_cell_length_b                   23.081(5)
_cell_length_c                   13.499(3)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    179.97
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.32
_cell_volume                     6749(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      179.97
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22809
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.587
_diffrn_reflns_theta_min         2.579
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1621 before and 0.0866 after correction.
The Ratio of minimum to maximum transmission is 0.7312.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.484
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3216
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+24.1644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1708
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2284
_reflns_number_total             3216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02639b2.cif
_cod_data_source_block           1_sq
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               7130261
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.757
_shelx_estimated_absorpt_t_min   0.738
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C10-C3 = C8-C3 = C9-C8 = C10-C7
 1.39 with sigma of 0.01
3. Rigid bond restraints
 C14, C11, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C7(0.5) H7(0.5) C8(0.5) H8(0.5) C9(0.5) H9(0.5) C10(0.5) C13(0.5)
 C14(0.5) H14(0.5) N1(0.5) C11(0.5) H11(0.5) N2(0.5) C12(0.5) H12(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C14(H14), C11(H11), C12(H12)
6.b Fitted hexagon refined as free rotating group:
 C13(C14,N1,C11,N2,C12)
;
_shelx_res_checksum              26106
_shelx_hkl_checksum              59942
_shelx_fab_checksum              78693
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'