Neutral Dodecanuclear Supramolecular Complexes Containing Dimetal Units Linked by the Trimesate Anion
F. Albert Cotton; Chun Lin; Carlos A. Murillo; Inorganic Chemistry 40 (2001) 6413–6417; doi:10.1021/ic0104959

data_4320635
_publ_section_title
;
 Neutral Dodecanuclear Supramolecular Complexes Containing Dimetal Units
 Linked by the Trimesate Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6413
_journal_page_last               6417
_journal_paper_doi               10.1021/ic0104959
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety
'[Rh2(DAniF)2]6[C6H3(CO2)3]4[ax-CH3CN]7.5(CH3CN)6.4'
_chemical_formula_sum            'C243.8 H233.7 N37.9 O48 Rh12'
_chemical_formula_weight         5697.51
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                104.436(1)
_cell_angle_beta                 104.354(1)
_cell_angle_gamma                94.403(1)
_cell_formula_units_Z            2
_cell_length_a                   20.3608(8)
_cell_length_b                   20.6954(9)
_cell_length_c                   37.555(2)
_cell_measurement_reflns_used    8094
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      2.21
_cell_volume                     14683.8(12)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Bruker SMART area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            67254
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5772
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1286
_refine_ls_number_reflns         38181
_refine_ls_number_restraints     516
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1609P)^2^+90.1981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2376
_refine_ls_wR_factor_ref         0.3053
_reflns_number_gt                22370
_reflns_number_total             38181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0104959_2.cif
_cod_data_source_block           xl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1609P)^2^+90.1981P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1609P)^2^+90.1981P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        14684(1)
_cod_original_formula_sum        'C243.80 H233.70 N37.90 O48 Rh12'
_cod_database_code               4320635