An iron-cyclopentadienyl bond cleavage mechanism for the thermal ring-opening polymerization of dicarba[2]ferrocenophanes
Gilroy, Joe B.; Russell, Andrew D.; Stonor, Andrew J.; Chabanne, Laurent; Baljak, Sladjana; Haddow, Mairi F.; Manners, Ian; Chemical Science 3 (2012) 830–; doi:10.1039/c1sc00566a

data_1515138
_publ_section_title
;
 An iron-cyclopentadienyl bond cleavage mechanism for the thermal
 ring-opening polymerization of dicarba[2]ferrocenophanes
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              830
_journal_paper_doi               10.1039/c1sc00566a
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C24 H32 Fe'
_chemical_formula_sum            'C24 H32 Fe'
_chemical_formula_weight         376.35
_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                89.321(18)
_cell_angle_beta                 76.443(17)
_cell_angle_gamma                87.163(19)
_cell_formula_units_Z            4
_cell_length_a                   9.731(3)
_cell_length_b                   11.057(4)
_cell_length_c                   18.275(5)
_cell_measurement_reflns_used    7399
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.08
_cell_measurement_theta_min      2.19
_cell_volume                     1909.2(11)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker ShelXTL'
_computing_publication_material  'Bruker ShelXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device_type  'Bruker Apex II kappa 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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41473
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         33.64
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         12596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.1870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                7599
_reflns_number_total             12596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00566a.txt
_cod_data_source_block           meso-13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi_scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1909.2(10)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               1515138