Porous frameworks constructed by non-covalent linking of substitution-inert metal complexes.
Itoh, Takahiro; Kondo, Mio; Sakamoto, Hirotoshi; Wakabayashi, Kaori; Kanaike, Mari; Itami, Kenichiro; Masaoka, Shigeyuki; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15334–15342; doi:10.1039/c5dt01620g

data_7035911
_publ_section_title
;
 Porous frameworks constructed by non-covalent linking of
 substitution-inert metal complexes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15334
_journal_page_last               15342
_journal_paper_doi               10.1039/c5dt01620g
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C85 H66 F20 O13 Rh2'
_chemical_formula_sum            'C85 H66 F20 O13 Rh2'
_chemical_formula_weight         1881.2
_chemical_name_systematic
;
Rh_2_ppeb_4_PN
;
_space_group_IT_number           2
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-07-01T19:32:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-02-13 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                99.05495(72)
_cell_angle_beta                 96.00454(70)
_cell_angle_gamma                112.85896(70)
_cell_formula_units_Z            2
_cell_length_a                   15.15258(70)
_cell_length_b                   15.38444(38)
_cell_length_c                   19.50868(42)
_cell_measurement_reflns_used    26409
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.465
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.710747
_cell_volume                     4069.1(2)
_computing_cell_refinement       'RAPID AUTO (Rigaku)'
_computing_data_collection       'RAPID AUTO (Rigaku)'
_computing_data_reduction        'RAPID AUTO (Rigaku)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40282
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1955)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.035
_refine_diff_density_max         2.055
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         18528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1108P)^2^+2.8188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                13311
_reflns_number_total             18528
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5dt01620g2.cif
_cod_data_source_block           Rh_2_ppeb_4_PN
_cod_depositor_comments
;
Adding full bibliography for 7035910--7035912.cif.

2018-09-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        4069.14(17)
_cod_original_formula_moiety     'C170 H132 F40 O26 Rh4'
_cod_original_formula_sum        'C170 H132 F40 O26 Rh4'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     3762.4
_cod_database_code               7035911