Polyferrocenylsilane homopolymers and diblock copolymers with pendant ruthenocenyl groups by photocontrolled ring-opening polymerisation
Erhard, Maximilian; Lam, Kevin; Haddow, Mairi; Whittell, George R.; Geiger, William E.; Manners, Ian; Polymer Chemistry 5 (2014) 1264–; doi:10.1039/c3py01232h

data_1513765
_publ_section_title
;
 Polyferrocenylsilane homopolymers and diblock copolymers with pendant
 ruthenocenyl groups by photocontrolled ring-opening polymerisation
;
_journal_issue                   4
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1264
_journal_paper_doi               10.1039/c3py01232h
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C32 H30 Fe2 Ru Si2'
_chemical_formula_sum            'C32 H30 Fe2 Ru Si2'
_chemical_formula_weight         683.51
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                66.4400(10)
_cell_angle_beta                 68.640(2)
_cell_angle_gamma                86.120(2)
_cell_formula_units_Z            4
_cell_length_a                   14.3465(4)
_cell_length_b                   14.4684(4)
_cell_length_c                   14.5968(4)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.62
_cell_volume                     2575.74(13)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_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 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            112179
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.806
_exptl_absorpt_correction_T_max  0.1512
_exptl_absorpt_correction_T_min  0.1124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         11932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+2.0567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                10229
_reflns_number_total             11932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3py01232h.txt
_cod_data_source_block           me_fesi_0m
_cod_original_cell_volume        2575.74(12)
_cod_database_code               1513765