Tuning the Polymerization Behavior of Silicon-Bridged [1]Ferrocenophanes Using Bulky Substituents
Musgrave, Rebecca A.; Russell, Andrew D.; Whittell, George R.; Haddow, Mairi F.; Manners, Ian; Organometallics 34 (2015) 897–; doi:10.1021/om5012598

data_4085510
_publ_section_title
;
 Tuning the Polymerization Behavior of Silicon-Bridged [1]Ferrocenophanes
 Using Bulky Substituents
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              897
_journal_paper_doi               10.1021/om5012598
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C10 H9 Cl Fe Si'
_chemical_formula_sum            'C10 H9 Cl Fe Si'
_chemical_formula_weight         248.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 117.912(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3059(7)
_cell_length_b                   19.4204(17)
_cell_length_c                   7.4875(8)
_cell_measurement_reflns_used    6115
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.14
_cell_measurement_theta_min      3.16
_cell_volume                     938.77(17)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker SAINT V7.68A'
_computing_molecular_graphics    '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 0.965
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Bruker Apex II Kappa with 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  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11868
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         32.23
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.959
_exptl_absorpt_correction_T_max  0.1750
_exptl_absorpt_correction_T_min  0.0909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.605
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.1008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+19.9301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2268
_refine_ls_wR_factor_ref         0.2405
_reflns_number_gt                2279
_reflns_number_total             2891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5012598_si_002.cif
_cod_data_source_block           rm011_0m
_cod_depositor_comments
'Adding full bibliography for 4085510--4085512.cif.'
_cod_original_cell_volume        938.77(16)
_cod_database_code               4085510