Bis[dirhodium(II)] complexes with a Rh4(μ-Cl)4 core: preparation and characterization ‡
Yang, Zhiyong; Oki, Hiroki; Ebihara, Masahiro; Kawamura, Takashi; Journal of the Chemical Society, Dalton Transactions  (1998) 2277–; doi:10.1039/a803623c

data_7027971
_publ_section_title
;
 Bis[dirhodium(II)] complexes with a Rh4(\m-Cl)4 core: preparation and
 characterization&#x200A;&#x2021;
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2277
_journal_paper_doi               10.1039/a803623c
_journal_year                    1998
_chemical_formula_moiety         'C24 H40 Cl4 N4 O8 Rh4 '
_chemical_formula_sum            'C24 H40 Cl4 N4 O8 Rh4'
_chemical_formula_weight         1066.04
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_audit_creation_date             'Thu Jan 22 13:55:07 1998'
_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                   10.512(2)
_cell_length_b                   10.5119
_cell_length_c                   15.660(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      10.2
_cell_volume                     1730.4(4)
_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
_diffrn_ambient_temperature      193
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.04701
_diffrn_orient_matrix_UB_12      -0.07111
_diffrn_orient_matrix_UB_13      -0.02834
_diffrn_orient_matrix_UB_21      -0.04513
_diffrn_orient_matrix_UB_22      -0.06275
_diffrn_orient_matrix_UB_23      0.03722
_diffrn_orient_matrix_UB_31      -0.06930
_diffrn_orient_matrix_UB_32      -0.00738
_diffrn_orient_matrix_UB_33      -0.04346
_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  0.039
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2175
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        1.41
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.227
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1048.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.245
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     109
_refine_ls_number_reflns         962
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0234
_refine_ls_shift/esd_max         0.2080
_refine_ls_shift/esd_mean        0.0320
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00003|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0308
_reflns_number_observed          962
_reflns_number_total             1039
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            c803623sup1.cif
_cod_data_source_block           '[Rh4(O2CPrn)4Cl4(CH3CN)4]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00003|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) + 0.00003|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1730.4(3)
_cod_original_sg_symbol_H-M      'I -4         '
_cod_original_formula_sum        'C24 H40 Cl4 N4 O8 Rh4 '
_cod_database_code               7027971