Postsynthetic Covalent and Coordination Functionalization of Rhodium(II)-Based Metal-Organic Polyhedra.
Carné-Sánchez, Arnau; Albalad, Jorge; Grancha, Thais; Imaz, Inhar; Juanhuix, Judith; Larpent, Patrick; Furukawa, Shuhei; Maspoch, Daniel; Journal of the American Chemical Society 141 (2019) 4094–4102; doi:10.1021/jacs.8b13593

data_4128513
_publ_section_title
;
 Postsynthetic Covalent and Coordination Functionalization of
 Rhodium(II)-Based Metal-Organic Polyhedra.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4094
_journal_page_last               4102
_journal_paper_doi               10.1021/jacs.8b13593
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C192 H96 O120 Rh24, O'
_chemical_formula_sum            'C192 H96 O121 Rh24'
_chemical_formula_weight         6808.53
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.480(4)
_cell_length_b                   27.480(4)
_cell_length_c                   27.480(4)
_cell_measurement_reflns_used    6439
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      1
_cell_volume                     20752(5)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.862
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'PILATUS DECTRIS 6M'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.862
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28846
_diffrn_reflns_point_group_measured_fraction_full 0.862
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        24.391
_diffrn_reflns_theta_max         24.391
_diffrn_reflns_theta_min         2.096
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_description       octahedra
_exptl_crystal_F_000             7342
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.056
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.700
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         946
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.694
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0989
_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          0.3209
_refine_ls_wR_factor_ref         0.3305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                886
_reflns_number_total             946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b13593_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        20751.5
_cod_original_formula_sum        'C192 H96 O120 Rh24, O'
_cod_database_code               4128513
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              87653
_shelx_hkl_checksum              17940