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_7006566
_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            'C26 H26 Co O3 P'
_chemical_formula_weight         476.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.736(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.273(2)
_cell_length_b                   18.559(4)
_cell_length_c                   15.020(3)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      12
_cell_volume                     2475.4(9)
_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  0.2206
_diffrn_reflns_av_sigmaI/netI    0.2702
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10612
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.765508
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .03
_exptl_crystal_size_min          .01
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0009(4)
_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   0.944
_refine_ls_goodness_of_fit_obs   1.190
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_restrained_S_obs      1.190
_refine_ls_R_factor_all          0.2621
_refine_ls_R_factor_obs          0.0716
_refine_ls_shift/esd_max         0.012
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1447
_refine_ls_wR_factor_obs         0.0893
_reflns_number_observed          1181
_reflns_number_total             3556
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            b512054c.txt
_cod_data_source_block           amdch4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0362P)^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^)+(0.0362P)^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        2475.6(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7006566