A Hierarchical Assembly Strategy for Near-Infrared Photothermal Conversion: Unconventional Heterogeneous Metalla[2]catenanes
Lu, Ye; Liu, Dong; Lin, Yue-Jian; Jin, Guo-Xin; Chemical Science  (2020) –; doi:10.1039/D0SC04523C

data_1559134
_publ_section_title
;
 A Hierarchical Assembly Strategy for Near-Infrared Photothermal
 Conversion: Unconventional Heterogeneous Metalla[2]catenanes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04523C
_journal_year                    2020
_chemical_formula_sum            'C208 H264 F24 N26 O68 Rh8 S10'
_chemical_formula_weight         5816.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-08 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                92.104(7)
_cell_angle_beta                 98.905(7)
_cell_angle_gamma                102.575(7)
_cell_formula_units_Z            2
_cell_length_a                   22.383(4)
_cell_length_b                   24.161(4)
_cell_length_c                   24.592(4)
_cell_measurement_reflns_used    9745
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      55.72
_cell_measurement_theta_min      3.27
_cell_volume                     12790(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            232175
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.000
_diffrn_reflns_theta_min         2.760
_exptl_absorpt_coefficient_mu    3.819
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             5948
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
_refine_diff_density_max         3.421
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.00088(7)
_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   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2687
_refine_ls_number_reflns         50484
_refine_ls_number_restraints     541
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.1005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1973P)^2^+14.0955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2969
_refine_ls_wR_factor_ref         0.3201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                37106
_reflns_number_total             50484
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04523c2.cif
_cod_data_source_block           Hetero-7
_cod_database_code               1559134
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.278
_shelx_estimated_absorpt_t_max   0.461
_shelx_res_checksum              27243
_shelx_fab_checksum              80295