Postfunctionalization of periodic mesoporous silica SBA-1 with magnesium(ii) and iron(ii) silylamides.
Deschner, Thomas; Klimpel, Michael; Tafipolsky, Maxim; Scherer, Wolfgang; Törnroos, Karl W; Anwander, Reiner; Dalton transactions (Cambridge, England : 2003) 41 (2012) 7319–7326; doi:10.1039/c2dt30219e

data_7019348
_publ_section_title
;
 Postfunctionalization of periodic mesoporous silica SBA-1 with
 magnesium(ii) and iron(ii) silylamides.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7319
_journal_page_last               7326
_journal_paper_doi               10.1039/c2dt30219e
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C18 H48 Mg N2 O2 Si4, C16 H44 Mg N2 O2 Si4'
_chemical_formula_sum            'C34 H92 Mg2 N4 O4 Si8'
_chemical_formula_weight         894.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90
_cell_angle_beta                 93.1970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6770(2)
_cell_length_b                   15.2270(4)
_cell_length_c                   38.6780(10)
_cell_measurement_reflns_used    12954
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.08
_cell_volume                     5690.4(2)
_computing_cell_refinement       'Denzo-SMN (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'kcd (Nonius 1997)'
_computing_data_reduction        'Denzo-SMN (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1992)'
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'KappaCCD (Nonius)'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            7422
_diffrn_reflns_reduction_process
;
?
;
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0651
_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^)+(0.0483P)^2^+9.42P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                6413
_reflns_number_total             7422
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            c2dt30219e.txt
_cod_data_source_block           Compound2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7019348