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_1559133
_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            'C103 H107.5 F12 N12.5 O21.5 Rh4 S7'
_chemical_formula_weight         2728.57
_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                 103.301(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   67.429(5)
_cell_length_b                   23.8798(16)
_cell_length_c                   29.2782(19)
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.86
_cell_measurement_theta_min      3.28
_cell_volume                     45879(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0540
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       82
_diffrn_reflns_limit_h_min       -82
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            200019
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.995
_diffrn_reflns_theta_min         3.141
_exptl_absorpt_coefficient_mu    4.400
_exptl_absorpt_correction_T_max  0.657
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       block
_exptl_crystal_F_000             22160
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.775
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2419
_refine_ls_number_reflns         43546
_refine_ls_number_restraints     866
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1736P)^2^+184.5583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2814
_refine_ls_wR_factor_ref         0.2944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                35704
_reflns_number_total             43546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04523c2.cif
_cod_data_source_block           Hetero-6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C103 H107.50 F12 N12.50 O21.50 Rh4 S7'
_cod_database_code               1559133
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.272
_shelx_estimated_absorpt_t_max   0.473
_shelx_res_checksum              45706
_shelx_fab_checksum              35891