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_1559132
_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            'C93 H110 F12 N4 O28 Rh4 S8'
_chemical_formula_weight         2627.96
_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
_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                90
_cell_angle_beta                 96.315(8)
_cell_angle_gamma                90
_cell_formula_units_Z            16
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_cell_length_b                   17.886(5)
_cell_length_c                   37.342(8)
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      45.33
_cell_measurement_theta_min      2.83
_cell_volume                     47766(19)
_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 0.997
_diffrn_measured_fraction_theta_max 0.987
_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  0.0985
_diffrn_reflns_av_unetI/netI     0.1209
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       90
_diffrn_reflns_limit_h_min       -92
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            228175
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.205
_diffrn_reflns_theta_min         1.075
_exptl_absorpt_coefficient_mu    4.328
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       prism
_exptl_crystal_F_000             21376
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.438
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2144
_refine_ls_number_reflns         51861
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1541P)^2^+15.0752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2573
_refine_ls_wR_factor_ref         0.3086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24148
_reflns_number_total             51861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04523c2.cif
_cod_data_source_block           Homo-4
_cod_original_cell_volume        47767(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1559132
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.283
_shelx_estimated_absorpt_t_max   0.846
_shelx_res_checksum              98049
_shelx_fab_checksum              86783