Electronic Communications in (Z)-Bis(ferrocenyl)ethylenes with Electron-Withdrawing Substituents
Solntsev, Pavlo V.; Dudkin, Semen V.; Sabin, Jared R.; Nemykin, Victor N.; Organometallics 30 (2011) 3037–; doi:10.1021/om2001266

data_4064472
_publ_section_title
;
 Electronic Communications in (Z)-Bis(ferrocenyl)ethylenes with
 Electron-Withdrawing Substituents
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3037
_journal_paper_doi               10.1021/om2001266
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C26 H24 Fe2 O4'
_chemical_formula_sum            'C26 H24 Fe2 O4'
_chemical_formula_weight         512.17
_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
_cell_angle_alpha                93.01(3)
_cell_angle_beta                 102.02(3)
_cell_angle_gamma                112.70(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9925(18)
_cell_length_b                   11.639(2)
_cell_length_c                   11.748(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     1097.4(5)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'PLATON/PLUTON (Spek, 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Unknown
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5034
_diffrn_reflns_theta_full        27.519
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         2.424
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.47
_refine_ls_extinction_coef       102(13)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9290
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5016
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.000431
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 0.74P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0925
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0925
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3940
_reflns_number_total             5034
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.47
_oxford_diffrn_Wilson_scale      15.38
_oxford_refine_ls_r_factor_ref   0.0458
_oxford_refine_ls_scale          0.2645(2)
_oxford_reflns_number_all        5016
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            om2001266_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1097.2(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4064472