Internal 2D networking of silver bromide with a bidentate N-heterocyclic carbene ligand enables the formation of an inherently heterogeneous reusable catalyst for multicomponent A3 coupling
Nallappan, Sundaravelu; Kucherak, Oleksandr; Kiss, Anita; Lapinskaite, Ringaile; Císařová, Ivana; Rycek, Lukas; New Journal of Chemistry 48 (2024) 12800–12806; doi:10.1039/D4NJ02010C

data_7063273
_publ_section_title
;
 Internal 2D networking of silver bromide with a bidentate N-heterocyclic
 carbene ligand enables the formation of an inherently heterogeneous
 reusable catalyst for multicomponent A3 coupling
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12800
_journal_page_last               12806
_journal_paper_doi               10.1039/D4NJ02010C
_journal_volume                  48
_journal_year                    2024
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C11 H11 Ag Br N2 O'
_chemical_formula_sum            'C11 H11 Ag Br N2 O'
_chemical_formula_weight         375.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-06-10 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.204(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3550(11)
_cell_length_b                   4.2932(3)
_cell_length_c                   18.9380(10)
_cell_measurement_reflns_used    2058
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.5807
_cell_measurement_theta_min      3.0870
_cell_volume                     1163.91(14)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Mercury [DOI: 10.1107/S1600576719014092]'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTONIII CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios Cu  multilayer optic'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7588
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.915
_diffrn_reflns_theta_max         66.915
_diffrn_reflns_theta_min         3.087
_diffrn_source                   'I\mS  micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    17.749
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.140
_exptl_crystal_description       needle
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.635
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0432P)^2^+24.9033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1483
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1339
_reflns_number_total             2045
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {2c181661-6744-4dc2-84da-e648bb9b1ba6}
_cod_data_source_file            d4nj02010c2.cif
_cod_data_source_block           cu_ak_ok2_rycek
_cod_depositor_comments          'Adding full bibliography for 7063273.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063273
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.085
_shelx_estimated_absorpt_t_max   0.777
_shelx_res_checksum              34265
_shelx_hkl_checksum              72434
_publcif_funding_html
;
;