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_7027885
_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_sum            'C7 H5 Cl N O2 Rh'
_chemical_formula_weight         273.48
_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                103.73(5)
_cell_angle_beta                 93.45(6)
_cell_angle_gamma                108.42(7)
_cell_formula_units_Z            4
_cell_length_a                   9.784(6)
_cell_length_b                   13.59(1)
_cell_length_c                   7.446(5)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      9.4
_cell_measurement_theta_min      3.6
_cell_volume                     902.6(12)
_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)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01406
_diffrn_orient_matrix_UB_12      -0.07089
_diffrn_orient_matrix_UB_13      -0.04751
_diffrn_orient_matrix_UB_21      -0.10677
_diffrn_orient_matrix_UB_22      -0.03800
_diffrn_orient_matrix_UB_23      -0.00729
_diffrn_orient_matrix_UB_31      -0.01617
_diffrn_orient_matrix_UB_32      0.00455
_diffrn_orient_matrix_UB_33      -0.13123
_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  0.03715
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3386
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -4.60
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.118
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             528.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.168
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1768
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0394
_refine_ls_shift/esd_max         0.0188
_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         0.0393
_reflns_number_observed          1768
_reflns_number_total             3182
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            b707435sup1.cif
_cod_data_source_block           JNRHCO2_JN/BTH_19/12/94
_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_cell_volume        902(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C7 H5 Cl N O2 Rh '
_cod_database_code               7027885