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_7050710
_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(CHO)-=-Fc (Fc = ferrocene)'
_chemical_formula_sum            'C31 H26 Fe2 O'
_chemical_formula_weight         526.22
_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                 106.174(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.624(3)
_cell_length_b                   11.2643(17)
_cell_length_c                   11.6667(16)
_cell_measurement_temperature    293(2)
_cell_volume                     2350.6(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12559
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  1.955004
_exptl_absorpt_correction_T_min  1.310110
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pellet
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.61
_exptl_crystal_size_min          0.59
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0625P)^2^+0.0581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                2800
_reflns_number_total             3994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108142j.txt
_cod_data_source_block           for_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      P21/c
_cod_database_code               7050710