Rhodium carbonyl complexes containing pyridine; crystal structure of an unusual octahedral rhodium(I) complex [Rh2(μ-CO)3Cl2(py)4]
Heaton, Brian T.; Jacob, Chacko; Sampanthar, Jeyagowry T.; Journal of the Chemical Society, Dalton Transactions  (1998) 1403–; doi:10.1039/a707435b

data_7027886
_publ_section_title
;
 Rhodium carbonyl complexes containing pyridine; crystal structure of an
 unusual octahedral rhodium(I) complex [Rh2(\m-CO)3Cl2(py)4]
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1403
_journal_paper_doi               10.1039/a707435b
_journal_year                    1998
_chemical_formula_moiety         'C23 H20 Cl2 N4 O3 Rh2 '
_chemical_formula_sum            'C23 H20 Cl2 N4 O3 Rh2'
_chemical_formula_weight         677.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             1998-01-05
_audit_creation_method           'by teXsan v1.7'
_audit_update_record             ?
_cell_angle_alpha                91.89(2)
_cell_angle_beta                 94.05(2)
_cell_angle_gamma                71.570(8)
_cell_formula_units_Z            2
_cell_length_a                   11.023(1)
_cell_length_b                   13.395(1)
_cell_length_c                   9.012(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      19.1
_cell_volume                     1259.2(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
'DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.06150
_diffrn_orient_matrix_UB_12      0.07223
_diffrn_orient_matrix_UB_13      0.01364
_diffrn_orient_matrix_UB_21      0.07334
_diffrn_orient_matrix_UB_22      0.02893
_diffrn_orient_matrix_UB_23      0.01388
_diffrn_orient_matrix_UB_31      -0.00455
_diffrn_orient_matrix_UB_32      0.01176
_diffrn_orient_matrix_UB_33      -0.10953
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.01278
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4661
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -1.30
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             668.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.255
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3765
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0216
_refine_ls_shift/esd_max         0.0191
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0281
_reflns_number_observed          3765
_reflns_number_total             4409
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b707435sup1.cif
_cod_data_source_block           JNRHPY
_cod_depositor_comments
;
 Renaming the _geom_torsion_site_symmetry_4 data item to _geom_torsion.
 The initial data name misassignment was cause by the incorrect data name
 order in the loop and the removal of data items containing only unknown
 ('?') or inapplicable ('.') values.

 Antanas Vaitkus,
 2018-08-08

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) +
0.00022|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) + 0.00022|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C23 H20 Cl2 N4 O3 Rh2 '
_cod_database_code               7027886