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_4085512
_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         'C19 H36 Fe Si5'
_chemical_formula_sum            'C19 H36 Fe Si5'
_chemical_formula_weight         460.78
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-05-01
_cell_angle_alpha                90.00
_cell_angle_beta                 93.103(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.993(7)
_cell_length_b                   12.953(9)
_cell_length_c                   21.509(16)
_cell_measurement_reflns_used    145190
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      1.84
_cell_volume                     2502(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            145190
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.17
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         9518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0534P)^2^+0.6349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                7982
_reflns_number_total             9518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5012598_si_002.cif
_cod_data_source_block           RM067
_cod_depositor_comments
'Adding full bibliography for 4085510--4085512.cif.'
_cod_database_code               4085512