The synthesis, characterisation and reactivity of 2-phosphanylethylcyclopentadienyl complexes of cobalt, rhodium and iridium.
McConnell, Ann C.; Pogorzelec, Peter J.; Slawin, Alexandra M. Z.; Williams, Gary L.; Elliott, Paul I. P.; Haynes, Anthony; Marr, Andrew C.; Cole-Hamilton, David J; Dalton transactions (Cambridge, England : 2003)  (2006) 91–107; doi:10.1039/b512054c

data_7006569
_publ_section_title
;
 The synthesis, characterisation and reactivity of
 2-phosphanylethylcyclopentadienyl complexes of cobalt, rhodium and
 iridium.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              91
_journal_page_last               107
_journal_paper_doi               10.1039/b512054c
_journal_year                    2006
_chemical_formula_sum            'C21 H34 Co O3 P Si'
_chemical_formula_weight         452.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                92.900(7)
_cell_angle_beta                 96.994(6)
_cell_angle_gamma                100.669(6)
_cell_formula_units_Z            2
_cell_length_a                   8.700(3)
_cell_length_b                   10.216(3)
_cell_length_c                   14.368(5)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      12
_cell_volume                     1242.1(7)
_computing_cell_refinement       SMART/SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       CCD
_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  0.1209
_diffrn_reflns_av_sigmaI/netI    0.2697
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6358
_diffrn_reflns_theta_max         23.37
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.4229
_exptl_absorpt_correction_T_min  0.2258
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .01
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0099(46)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.705
_refine_ls_goodness_of_fit_obs   0.874
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.873
_refine_ls_restrained_S_obs      0.874
_refine_ls_R_factor_all          0.2326
_refine_ls_R_factor_obs          0.0890
_refine_ls_shift/esd_max         0.078
_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2104P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3622
_refine_ls_wR_factor_obs         0.2104
_reflns_number_observed          1242
_reflns_number_total             3569
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            b512054c.txt
_cod_data_source_block           amdch5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2104P)^2^+0.0000P] 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^)+(0.2104P)^2^+0.0000P] 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        1242.2(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006569