Facile syntheses, structures and photocatalytic properties of 3D iodoargentate frameworks derived from TM-flexible-amino-ligand templates
Gao, Yan; Yang, Xiao; Ren, Taohong; Jia, Dingxian; CrystEngComm 26 (2024) 2172–2179; doi:10.1039/D4CE00247D

data_7248307
_publ_section_title
;
 Facile syntheses, structures and photocatalytic properties of 3D
 iodoargentate frameworks derived from TM-flexible-amino-ligand templates
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2172
_journal_page_last               2179
_journal_paper_doi               10.1039/D4CE00247D
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C6 H24 Ag2 Co I4 N6'
_chemical_formula_sum            'C6 H24 Ag2 Co I4 N6'
_chemical_formula_weight         962.58
_space_group_crystal_system      hexagonal
_space_group_IT_number           182
_space_group_name_Hall           'P 6c 2c'
_space_group_name_H-M_alt        'P 63 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-08-26 deposited with the CCDC.	2024-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.0389(11)
_cell_length_b                   9.0389(11)
_cell_length_c                   14.437(3)
_cell_measurement_reflns_used    3886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.8372
_cell_volume                     1021.5(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9919
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.313
_diffrn_reflns_theta_min         3.840
_exptl_absorpt_coefficient_mu    8.742
_exptl_absorpt_correction_T_max  0.2738
_exptl_absorpt_correction_T_min  0.1277
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    3.130
_exptl_crystal_description       Prism
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(13)
_refine_ls_extinction_coef       0.0035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0181P)^2^+2.6881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0551
_reflns_Friedel_coverage         0.488
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                620
_reflns_number_total             634
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00247d2.cif
_cod_data_source_block           173h
_cod_depositor_comments
'Adding full bibliography for 7248307--7248309.cif.'
_cod_database_code               7248307
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.128
_shelx_estimated_absorpt_t_max   0.274
_shelx_res_checksum              37856