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_7027972
_publ_section_title
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 Bis[dirhodium(II)] complexes with a Rh4(\m-Cl)4 core: preparation and
 characterization&#x200A;&#x2021;
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_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         'C38 H34 Cl4 N6 O4 Rh4 '
_chemical_formula_sum            'C38 H34 Cl4 N6 O4 Rh4'
_chemical_formula_weight         1192.16
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Fri Jan 23 16:28:59 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 112.49(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.405(4)
_cell_length_b                   24.119(4)
_cell_length_c                   14.405(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      10.2
_cell_volume                     3982.1(18)
_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      193
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.08399
_diffrn_orient_matrix_UB_12      0.01122
_diffrn_orient_matrix_UB_13      0.02753
_diffrn_orient_matrix_UB_21      0.01615
_diffrn_orient_matrix_UB_22      -0.02754
_diffrn_orient_matrix_UB_23      -0.04496
_diffrn_orient_matrix_UB_31      -0.01722
_diffrn_orient_matrix_UB_32      0.02890
_diffrn_orient_matrix_UB_33      -0.05353
_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  0.119
_diffrn_reflns_av_sigmaI/netI    0.416
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4868
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        3.23
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2336.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.84
_refine_ls_extinction_coef       0.00017(6)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.364
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1157
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0688
_refine_ls_shift/esd_max         0.0190
_refine_ls_shift/esd_mean        0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0697
_reflns_number_observed          1157
_reflns_number_total             4689
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            c803623sup1.cif
_cod_data_source_block           '[Rh4(mhp)4Cl4(PhCN)2]'
_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) +
0.00004|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) + 0.00004|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3982(1)
_cod_original_sg_symbol_H-M      'C 2/c        '
_cod_original_formula_sum        'C38 H34 Cl4 N6 O4 Rh4 '
_cod_database_code               7027972