Iron Silylamide-Grafted Periodic Mesoporous Silica
Thomas Deschner; Karl Wilhelm Törnroos; Reiner Anwander; Inorganic Chemistry 50 (2011) 7217–7228; doi:10.1021/ic200788f

data_4325812
_publ_contact_author_address
;
       Department of Chemistry,
       University of Bergen,
       Allegaten 41,
       N-5007 Bergen,
       Norway.
;
_publ_contact_author_email       karl.tornroos@kj.uib.no
_publ_contact_author_fax         '+47 55 58 3552'
_publ_contact_author_name
;
       Prof. Karl Wilhelm T\"ornroos
;
_publ_contact_author_phone       '+47 55 58 9490'
_publ_section_title
;
 Iron Silylamide-Grafted Periodic Mesoporous Silica
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7217
_journal_page_last               7228
_journal_paper_doi               10.1021/ic200788f
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C24 H66 Cl Fe Li N3 O3 Si6'
_chemical_formula_sum            'C24 H66 Cl Fe Li N3 O3 Si6'
_chemical_formula_weight         711.58
_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                 92.868(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.977(2)
_cell_length_b                   11.7625(17)
_cell_length_c                   20.708(3)
_cell_measurement_reflns_used    9534
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.30
_cell_volume                     4130.0(10)
_computing_cell_refinement
;
Bruker (2004). SAINT, version 6.45a, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_collection
;
Bruker (1999). SMART, version 5.054, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_reduction
;
Bruker (2004). SAINT, version 6.45a, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_molecular_graphics
;
Farrugia, L. J. (1999). ORTEP3 for Windows. Version 1.05. University 
of Glasgow, Scotland.
;
_computing_publication_material
;
Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_structure_refinement
;
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_computing_structure_solution
;     
Sheldrick, G. M. (2008). Acta Crystallographica, A64, 112-122.
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean '48 \um'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker-AXS SMART 2K CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12310
_diffrn_reflns_theta_full        27.17
_diffrn_reflns_theta_max         27.17
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2003). SHELXTL. Version 6.14. 
Bruker AXS Inc., Madison, Wisconsin, USA. 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.930
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         12310
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0759
_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^)+(0.0902P)^2^+15.0745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2115
_refine_ls_wR_factor_ref         0.2175
_reflns_number_gt                10958
_reflns_number_total             12310
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic200788f_si_003.cif
_cod_data_source_block           Compound10
_cod_original_cell_volume        4130.1(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4325812