(Ferrocenylmethyl)phosphine, an air-stable primary phosphine
Goodwin, Nicholas J.; Henderson, William; Nicholson, Brian K.; Fawcett, John; Russell, David R.; Journal of the Chemical Society, Dalton Transactions  (1999) 1785–; doi:10.1039/a901036j

data_7027309
_publ_section_title
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 (Ferrocenylmethyl)phosphine, an air-stable primary phosphine
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_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1785
_journal_paper_doi               10.1039/a901036j
_journal_year                    1999
_chemical_compound_source        'inorganic synthesis'
_chemical_formula_analytical     'as above'
_chemical_formula_moiety         'C13 H13 Fe Mo0.5 O2 P'
_chemical_formula_structural     'C26 H13 Fe2 Mo O4 P2'
_chemical_formula_sum            'C26 H26 Fe2 Mo O4 P2'
_chemical_formula_weight         672.05
_chemical_melting_point          416(2)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.626(3)
_cell_length_b                   10.426(2)
_cell_length_c                   12.3240(10)
_cell_measurement_reflns_used    2899
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.19
_cell_volume                     2649.9(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measurement_device       'Seimens P4'
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0922
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2978
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.697
_exptl_absorpt_correction_T_max  0.612
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       'rounded prisms'
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.173
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.173
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_obs          0.0621
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+1.3103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1495
_refine_ls_wR_factor_obs         0.1237
_reflns_number_observed          1701
_reflns_number_total             2899
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901036jsup1.cif
_cod_data_source_block           hunos
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '141-145 deg. C' was changed to
'416(2)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+1.3103P] 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^)+(0.0570P)^2^+1.3103P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7027309