Experimental Charge Density Analysis of Symmetrically Substituted Ferrocene Derivatives
Anna M. Makal; Damian Plażuk; Janusz Zakrzewski; Bogusław Misterkiewicz; Krzysztof Woźniak; Inorganic Chemistry 49 (2010) 4046–4059; doi:10.1021/ic9019958

data_4315444
_publ_section_title
;
 Experimental Charge Density Analysis of Symmetrically Substituted
 Ferrocene Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4046
_journal_page_last               4059
_journal_paper_doi               10.1021/ic9019958
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C14 H14 Fe O2'
_chemical_formula_weight         270.10
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.7290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.79960(10)
_cell_length_b                   12.9042(3)
_cell_length_c                   14.8381(4)
_cell_measurement_reflns_used    53987
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      55.760
_cell_measurement_theta_min      2.092
_cell_volume                     1110.38(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       -13
_diffrn_reflns_limit_h_min       12
_diffrn_reflns_limit_k_max       -30
_diffrn_reflns_limit_k_min       27
_diffrn_reflns_limit_l_max       -33
_diffrn_reflns_limit_l_min       24
_diffrn_reflns_number            5837
_diffrn_reflns_theta_full        55.760
_diffrn_reflns_theta_max         55.760
_diffrn_reflns_theta_min         2.092
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_correction_T_min  0.8751
_exptl_absorpt_correction_type   numeric
_exptl_absorpt_process_details
;
 'Sheldrick, G. M. (1996). SADABS. University of Goettingen, Germany.'
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.048
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.100
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         14275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.2071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                11698
_reflns_number_total             14275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9019958_si_003_1.cif
_cod_data_source_block           fccoch3_structural
_cod_database_code               4315444