Metal‒Organic Self-Assembled Trefoil Knots for C—Br Bond Activation
Prakasam, Thirumurugan; Devaraj, Anthonisamy; Saha, Rupak; Lusi, Matteo; Brandel, Jeremy; Esteban-Gómez, David; Platas-Iglesias, Carlos; Olson, Mark Anthony; Mukherjee, Partha Sarathi; Trabolsi, Ali; ACS Catalysis 9 (2019) 1907–; doi:10.1021/acscatal.8b04650

data_4514872
_publ_section_title
;
 Metal--Organic Self-Assembled Trefoil Knots for C---Br Bond Activation
;
_journal_issue                   3
_journal_name_full               'ACS Catalysis'
_journal_page_first              1907
_journal_paper_doi               10.1021/acscatal.8b04650
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C210 H154 Br2 Cu6 F18 N30 O24'
_chemical_formula_weight         4364.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                70.092(3)
_cell_angle_beta                 81.078(3)
_cell_angle_gamma                72.501(2)
_cell_formula_units_Z            1
_cell_length_a                   15.8225(7)
_cell_length_b                   19.4848(9)
_cell_length_c                   21.1157(10)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      4
_cell_volume                     5827.6(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker Apex II Duo'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22618
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        32.500
_diffrn_reflns_theta_max         36.553
_diffrn_reflns_theta_min         2.229
_exptl_absorpt_coefficient_mu    1.662
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.5511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       needle
_exptl_crystal_F_000             2222
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.364
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1309
_refine_ls_number_reflns         5254
_refine_ls_number_restraints     921
_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.1101
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3088
_refine_ls_wR_factor_ref         0.3225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3804
_reflns_number_total             5254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs8b04650_si_002.cif
_cod_data_source_block           G:\cu_ali09_0m_sqd
_cod_database_code               4514872
_shelx_shelxl_version_number     2014/7
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              79958
_shelx_hkl_checksum              70541