Facile synthesis of first generation ferrocene dendrimers by a convergent approach using ditopic conjugated dendronsElectronic supplementary information (ESI) available: molecular structure of 2. See http://www.rsc.org/suppdata/nj/b1/b108142j/
Palomero, Juan; Mata, José A.; González, Florenci; Peris, Eduardo; New Journal of Chemistry 26 (2002) 291–; doi:10.1039/b108142j

data_7050711
_publ_section_title
;
 Facile synthesis of first generation ferrocene dendrimers by a
 convergent approach using ditopic conjugated dendronsElectronic
 supplementary information (ESI) available: molecular structure of 2.
 See http://www.rsc.org/suppdata/nj/b1/b108142j/
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              291
_journal_paper_doi               10.1039/b108142j
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'Fc-=-Ph(CH=CH2)-=-Fc (Fc = Ferrocene)'
_chemical_formula_sum            'C32 H28 Fe2'
_chemical_formula_weight         524.24
_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                 102.890(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.198(2)
_cell_length_b                   11.1627(12)
_cell_length_c                   11.5538(12)
_cell_measurement_temperature    293(2)
_cell_volume                     2413.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(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       '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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14849
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  1.955365
_exptl_absorpt_correction_T_min  1.314159
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                3559
_reflns_number_total             4926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108142j.txt
_cod_data_source_block           for_compound_3
_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      P21/c
_cod_database_code               7050711