New phosphonates containing a π-conjugated ferrocenyl unit
Richard Frantz; Francis Carré; Jean-Olivier Durand; Gérard F. Lanneau; New J. Chem. 25 (2001) 188–190; doi:10.1039/b008937k

data_7051081
_publ_section_title
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 New phosphonates containing a \p-conjugated ferrocenyl unit
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_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              188
_journal_page_last               190
_journal_paper_doi               10.1039/b008937k
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C44 H50 Fe2 O6 P2'
_chemical_formula_weight         848.48
_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                82.78(2)
_cell_angle_beta                 86.35(2)
_cell_angle_gamma                77.90(2)
_cell_formula_units_Z            2
_cell_length_a                   9.708(3)
_cell_length_b                   10.855(2)
_cell_length_c                   20.083(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2051.4(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_av_sigmaI/netI    0.1931
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7298
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.832
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             888
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0039(5)
_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   0.939
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_obs          0.0421
_refine_ls_shift/esd_max         -0.013
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1120
_refine_ls_wR_factor_obs         0.1094
_reflns_number_observed          5147
_reflns_number_total             6788
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b008937k.txt
_cod_data_source_block           newrich
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0689P)^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^)+(0.0689P)^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        2051.5(9)
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               7051081