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_7010476
_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_compound_source        synthesis
_chemical_formula_sum            'C180 H192 N32 O32 Rh8'
_chemical_formula_weight         4138.94
_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
_cell_angle_alpha                80.59(2)
_cell_angle_beta                 75.51(1)
_cell_angle_gamma                71.45(1)
_cell_formula_units_Z            1
_cell_length_a                   14.2593(4)
_cell_length_b                   18.608(5)
_cell_length_c                   20.147(3)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.05
_cell_volume                     4886.3(16)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30196
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         'None (area detector data)'
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.274
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.142
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1691
_refine_ls_number_reflns         17013
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.166
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_obs          0.0626
_refine_ls_shift/esd_max         0.033
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+33.3867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1608
_refine_ls_wR_factor_obs         0.1412
_reflns_number_observed          14764
_reflns_number_total             17099
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b009613j.txt
_cod_data_source_block           cmpd_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+33.3867P] 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^)+(0.0286P)^2^+33.3867P] 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        4886.3(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010476