Supramolecular squares with Rh24+ corners
Cotton, F. Albert; Daniels, Lee M.; Lin, Chun; Murillo, Carlos A.; Yu, Shu-Yan; Journal of the Chemical Society, Dalton Transactions  (2001) 502–; doi:10.1039/b009613j

data_7010479
_publ_section_title
;
 Supramolecular squares with Rh24+ corners
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              502
_journal_paper_doi               10.1039/b009613j
_journal_year                    2001
_chemical_formula_moiety
'[Rh2(DAniF)2(CH3CN)2]4[O2CC6H4CO2]4(2CH2Cl2)(3CH3CN)'
_chemical_formula_sum            'C176 H173 Cl4 N27 O32 Rh8'
_chemical_formula_weight         4143.49
_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                77.818(3)
_cell_angle_beta                 75.205(4)
_cell_angle_gamma                74.440(3)
_cell_formula_units_Z            1
_cell_length_a                   14.681(3)
_cell_length_b                   18.661(3)
_cell_length_c                   20.742(4)
_cell_measurement_reflns_used    9200
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.19
_cell_volume                     5230.4(17)
_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      213(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23013
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2102
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.922
_refine_diff_density_min         -2.058
_refine_diff_density_rms         0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.094
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         13313
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      2.091
_refine_ls_R_factor_all          0.1977
_refine_ls_R_factor_gt           0.1639
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.004
_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          0.4847
_refine_ls_wR_factor_ref         0.5163
_reflns_number_gt                9304
_reflns_number_total             13313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009613j.txt
_cod_data_source_block           cmpd_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (22 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] 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^)+(0.2000P)^2^]
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        5230(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010479