The effect of protonation on the spectroscopic and redox properties of a series of ferrocenoyl derivatives
Carr, Jonathan D.; Coles, Simon J.; Hassan, William W.; Hursthouse, Michael B.; Malik, K. M. Abdul; Tucker, James H. R.; Journal of the Chemical Society, Dalton Transactions  (1999) 57–; doi:10.1039/a807453d

data_7027129
_publ_section_title
;
 The effect of protonation on the spectroscopic and redox properties of a
 series of ferrocenoyl derivatives
;
_journal_issue                   1
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              57
_journal_paper_doi               10.1039/a807453d
_journal_year                    1999
_chemical_formula_sum            'C24 H22 Fe N4 O2'
_chemical_formula_weight         454.31
_chemical_name_systematic        1.1'-Bis[(pyridylmethlyamino)carbonyl]ferrocene
_space_group_IT_number           2
_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                106.01(3)
_cell_angle_beta                 98.80(3)
_cell_angle_gamma                113.58(3)
_cell_formula_units_Z            2
_cell_length_a                   8.894(2)
_cell_length_b                   9.855(2)
_cell_length_c                   13.892(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    150(2)
_cell_volume                     1023.6(6)
_computing_cell_refinement       'REFINE in MADNES'
_computing_data_collection       'MADNES (Pflugrath, 1989) '
_computing_data_reduction        ABSURD
_computing_molecular_graphics    'CAMERON (Pearce, Watkin, 1996) '
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'FAST TV Area detector    '
_diffrn_measurement_method       'Phi scans                 '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_sigmaI/netI    0.1394
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4328
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.723
_refine_ls_goodness_of_fit_obs   0.831
_refine_ls_hydrogen_treatment    'riding model '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2804
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.725
_refine_ls_restrained_S_obs      0.833
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_obs          0.0399
_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^)+(0.0433P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0993
_refine_ls_wR_factor_obs         0.0955
_reflns_number_observed          2036
_reflns_number_total             2804
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807453Dsup1.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0433P)^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^)+(0.0433P)^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        1023.6(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027129