3,3-Diethyl- and 3,3-dibenzyl-1,2-diferrocenylcyclopropenes
Elena I. Klimova; Tatiana Klimova Berestneva; Arnaldo Cinquantini; Maddalena Corsini; Piero Zanello; Ruben A. Toscano; Simón Hernández-Ortega; Marcos Martínez García; Org. Biomol. Chem. 1 (2003) 4458–4464; doi:10.1039/b307408k

data_7151545
_publ_section_title
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 3,3-Diethyl- and 3,3-dibenzyl-1,2-diferrocenylcyclopropenes
;
_journal_issue                   24
_journal_name_full               'Org. Biomol. Chem.'
_journal_page_first              4458
_journal_page_last               4464
_journal_paper_doi               10.1039/b307408k
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C27 H28 Fe2'
_chemical_formula_weight         464.19
_chemical_name_systematic
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3,3-diethyl-1,2-diferrocenylcyclopropene
;
_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                 94.83(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.632(2)
_cell_length_b                   15.352(4)
_cell_length_c                   18.943(8)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.38
_cell_measurement_theta_min      4.81
_cell_volume                     2211.6(12)
_computing_cell_refinement       'XSCANS ver 2.1 1993'
_computing_data_collection       'XSCANS ver 2.1 1993'
_computing_data_reduction        'XSCANS ver 2.1 1993'
_computing_molecular_graphics    'SHELXTL V 6.10'
_computing_publication_material  'SHELXTL V 6.10'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4/PC diffractometer'
_diffrn_measurement_method       \w-2\q
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.1149
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4195
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        4.10
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.8381
_exptl_absorpt_correction_T_min  0.7714
_exptl_absorpt_correction_type   'analytical: face-indexed'
_exptl_crystal_colour            deep-orange
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.113
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0692P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1872
_reflns_number_gt                2186
_reflns_number_total             3884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307408k.txt
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7151545