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_4116799
_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_moiety         'C48 H86 O8 P2 Rh2 '
_chemical_formula_sum            'C48 H86 O8 P2 Rh2'
_chemical_formula_weight         1058.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Mon Jul  8 18:30:06 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 110.526(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.879(1)
_cell_length_b                   9.6043(9)
_cell_length_c                   19.2032(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    126
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      12.8
_cell_volume                     2570.0(3)
_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    SHELXS86
_diffrn_ambient_temperature      126
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.06770
_diffrn_orient_matrix_UB_12      0.03149
_diffrn_orient_matrix_UB_13      -0.01109
_diffrn_orient_matrix_UB_21      -0.01956
_diffrn_orient_matrix_UB_22      -0.09804
_diffrn_orient_matrix_UB_23      0.00495
_diffrn_orient_matrix_UB_31      0.01374
_diffrn_orient_matrix_UB_32      0.01537
_diffrn_orient_matrix_UB_33      0.05426
_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  3.37
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6501
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        -1.96
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1116.00
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.456
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     443
_refine_ls_number_reflns         4110
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0253
_refine_ls_shift/esd_max         0.0082
_refine_ls_shift/esd_mean        0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.000049|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0292
_reflns_number_observed          4110
_reflns_number_total             6266
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja9712940_1.cif
_cod_data_source_block           '[Rh2(O2CEt)4(PCy3)2](1)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.000049|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) + 0.000049|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C48 H86 O8 P2 Rh2 '
_cod_database_code               4116799