Rhodium-Organic Cuboctahedra as Porous Solids with Strong Binding Sites.
Furukawa, Shuhei; Horike, Nao; Kondo, Mio; Hijikata, Yuh; Carné-Sánchez, Arnau; Larpent, Patrick; Louvain, Nicolas; Diring, Stéphane; Sato, Hiroshi; Matsuda, Ryotaro; Kawano, Ryuji; Kitagawa, Susumu; Inorganic chemistry 55 (2016) 10843–10846; doi:10.1021/acs.inorgchem.6b02091

data_4349191
_publ_section_title
;
 Rhodium-Organic Cuboctahedra as Porous Solids with Strong Binding Sites.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10843
_journal_page_last               10846
_journal_paper_doi               10.1021/acs.inorgchem.6b02091
_journal_volume                  55
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C96 H48 O60 Rh12'
_chemical_formula_sum            'C192 H96 O120 Rh24'
_chemical_formula_weight         6792.52
_chemical_name_systematic
;
RhMOP_H_DMPU_153K
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-10-05T16:29:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.049(2)
_cell_angle_beta                 114.1070(10)
_cell_angle_gamma                111.849(2)
_cell_formula_units_Z            1
_cell_length_a                   22.543(5)
_cell_length_b                   24.369(5)
_cell_length_c                   24.845(5)
_cell_measurement_reflns_used    17743
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.12
_cell_measurement_theta_min      1.5469
_cell_measurement_wavelength     0.71073
_cell_volume                     10939(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confical
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.1548
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            75518
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.004
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Plate
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blue
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.761
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1513
_refine_ls_number_reflns         37892
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.868
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0792P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1934
_reflns_Friedel_coverage         0
_reflns_number_gt                17613
_reflns_number_total             37892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02091_si_002.cif
_cod_data_source_block           RhMOP_H_DMPU_153K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4349191
_shelx_res_checksum              32002
_shelx_hkl_checksum              55861
_shelx_fab_checksum              24749