A New Approach for Ferrocenyl-Cyclopentenone and Ferrocenyl-Cyclopentenedione Compound Synthesis
Li, Jie; Ma, Jian-Ping; Liu, Fengling; Wu, Xiang-Wen; Dong, Yu-Bin; Huang, Ru-Qi; Organometallics 27 (2008) 5446–; doi:10.1021/om800246s

data_4071588
_publ_section_title
;
 A New Approach for Ferrocenyl-Cyclopentenone and
 Ferrocenyl-Cyclopentenedione Compound Synthesis
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5446
_journal_paper_doi               10.1021/om800246s
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C63 H54 Cl2 Fe3 N2 O'
_chemical_formula_weight         1093.53
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                78.951(3)
_cell_angle_beta                 72.719(3)
_cell_angle_gamma                87.210(3)
_cell_formula_units_Z            2
_cell_length_a                   12.865(2)
_cell_length_b                   14.584(3)
_cell_length_c                   14.693(3)
_cell_measurement_reflns_used    1156
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.031
_cell_measurement_theta_min      2.502
_cell_volume                     2583.4(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.1377
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13256
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_correction_T_min  0.7576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.291
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9063
_refine_ls_number_restraints     444
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.0935
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1257P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2302
_refine_ls_wR_factor_ref         0.2637
_reflns_number_gt                5001
_reflns_number_total             9063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800246s_si_006.cif
_cod_data_source_block           9
_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        2583.2(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071588