Transient self-assembly of metal-organic complexes.
Ayme, Jean-François; Bruchmann, Bernd; Karmazin, Lydia; Kyritsakas, Nathalie; Chemical science 14 (2023) 1244–1251; doi:10.1039/d2sc06374c

data_1568250
_publ_section_title
;
 Transient self-assembly of metal-organic complexes.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1244
_journal_page_last               1251
_journal_paper_doi               10.1039/d2sc06374c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
' C84 H92 Ag2 N12 O6, 2(C24 H20 B), 0.65(C H2 Cl2)'
_chemical_formula_sum            'C132.65 H133.3 Ag2 B2 Cl1.3 N12 O6'
_chemical_formula_weight         2275.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-22 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.515(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   39.4123(18)
_cell_length_b                   31.7610(17)
_cell_length_c                   41.134(2)
_cell_measurement_reflns_used    9435
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.21
_cell_volume                     46075(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       '\f and \w shuterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            521275
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.954
_diffrn_reflns_theta_min         1.897
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       prism
_exptl_crystal_F_000             18997
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_platon_squeeze_details
'The residual electron density was assigned to two molecules of the dichloromethane solvent [650/8= 81 e per asymmetric unit; two molecules of C1H2Cl2 would give 84 e].'
_refine_diff_density_max         1.831
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2796
_refine_ls_number_reflns         55137
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+167.8183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.000
_reflns_number_gt                41565
_reflns_number_total             55137
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06374c2.cif
_cod_data_source_block           jmljfa210317
_cod_depositor_comments
'Adding full bibliography for 1568250--1568251.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C132.65 H133.30 Ag2 B2 Cl1.30 N12 O6'
_cod_database_code               1568250
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.874
_shelx_estimated_absorpt_t_max   0.938
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              87456
_shelx_hkl_checksum              36420
_shelx_fab_checksum              58453