Geometrical Difference and Electron Configuration of Lantern-Type Rh24+ and Rh25+ Complexes: X-ray Structural and DFT Study
Takashi Kawamura; Minobu Maeda; Makoto Miyamoto; Hiroshi Usami; Kaori Imaeda; Masahiro Ebihara; Journal of the American Chemical Society 120 (1998) 8136–8142; doi:10.1021/ja9712940

data_4116804
_publ_section_title
;
 Geometrical Difference and Electron Configuration of Lantern-Type Rh24+
 and Rh25+ Complexes: X-ray Structural and DFT Study
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8136
_journal_page_last               8142
_journal_paper_doi               10.1021/ja9712940
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C60 H60 Cl N8 O4 Rh2'
_chemical_formula_weight         1198.45
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      126
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_audit_creation_date             'Thu Jul 11 13:17:47 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3327(8)
_cell_length_b                   14.3327(8)
_cell_length_c                   14.371(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    253.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      12.6
_cell_volume                     2952.2(5)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      253.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.05147
_diffrn_orient_matrix_UB_12      0.00101
_diffrn_orient_matrix_UB_13      0.04697
_diffrn_orient_matrix_UB_21      -0.04671
_diffrn_orient_matrix_UB_22      0.00783
_diffrn_orient_matrix_UB_23      -0.05109
_diffrn_orient_matrix_UB_31      -0.00603
_diffrn_orient_matrix_UB_32      -0.06932
_diffrn_orient_matrix_UB_33      -0.00508
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.77
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3815
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.05
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1230.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.84
_refine_diff_density_min         -2.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.744
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     84
_refine_ls_number_reflns         932
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0369
_refine_ls_shift/esd_max         0.0340
_refine_ls_shift/esd_mean        0.0070
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0457
_reflns_number_observed          932
_reflns_number_total             2011
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja9712940_6.cif
_cod_data_source_block           '[Rh2(form)]ClO4(7)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00010|Fo|^2^]' 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) + 0.00010|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2952.2(3)
_cod_original_sg_symbol_H-M      'P 4/n n c '
_cod_original_formula_sum        'C60 H60 Cl N8 O4 Rh2 '
_cod_database_code               4116804