Pentacarbonyl-1κ^4^<i>C</i>,2κ<i>C</i>-[2(η^5^)-cyclopentadienyl]-μ-dicyclohexylphosphido-1:2κ^2^<i>P</i>-manganeserhodium(<i>Mn</i>—<i>Rh</i>)
Flörke, Ulrich; Haupt, Hans-Jürgen; Acta Crystallographica Section C 55 (1999) 1051–1052; doi:10.1107/S0108270199004175

data_2008687
_publ_section_title
Pentacarbonyl-1\k^4^<i>C</i>,2\k<i>C</i>-[2(\h^5^)-cyclopentadienyl]-\m-dicyclohexylphosphido-1:2\k^2^<i>P</i>-manganeserhodium(<i>Mn</i>---<i>Rh</i>)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1051
_journal_page_last               1052
_journal_paper_doi               10.1107/S0108270199004175
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Mn Rh (C5 H5) (C12 H22 P) (CO)5]'
_chemical_formula_moiety         'C22 H27 Mn O5 P Rh'
_chemical_formula_sum            'C22 H27 Mn O5 P Rh'
_chemical_formula_weight         560.26
_chemical_name_systematic
;
 pentacarbonyl-cyclopentadiene-(\m-dicylclohexylphosphanido)manganese-rhodium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.85(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.185(7)
_cell_length_b                   9.110(3)
_cell_length_c                   17.535(8)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      8
_cell_volume                     2306.7(17)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1995a)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1995b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5491
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5321
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.017
_refine_ls_restrained_S_obs      1.058
_refine_ls_R_factor_all          0.094
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.9739P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.100
_refine_ls_wR_factor_ref         0.083
_reflns_number_gt                3397
_reflns_number_total             5321
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            jz1346.cif
_cod_data_source_block           jz1346
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.9739P] where P = (Fo^2^+2Fc^2^)/3' 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^2^)+(0.0338P)^2^+0.9739P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2306.7(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008687