Metal-Organic Frameworks from Dipodal and Tripodal Silicon-Centered Tetrahedral Ligands
Liu, Zhongqiang; Stern, Charlotte L.; Lambert, Joseph B.; Organometallics 28 (2009) 84–; doi:10.1021/om800678g

data_4068315
_publ_section_title
;
 Metal-Organic Frameworks from Dipodal and Tripodal Silicon-Centered
 Tetrahedral Ligands
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              84
_journal_paper_doi               10.1021/om800678g
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C30.75 H25.75 N1.25 O10.25 Si Zn2'
_chemical_formula_weight         735.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                87.8180(10)
_cell_angle_beta                 79.6890(10)
_cell_angle_gamma                75.4550(10)
_cell_formula_units_Z            4
_cell_length_a                   9.9644(8)
_cell_length_b                   17.1080(13)
_cell_length_c                   24.0173(18)
_cell_measurement_reflns_used    6617
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.58
_cell_measurement_theta_min      2.49
_cell_volume                     3898.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36285
_diffrn_reflns_theta_full        28.93
_diffrn_reflns_theta_max         28.93
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.7404
_exptl_absorpt_correction_T_min  0.5517
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.554
_exptl_crystal_size_mid          0.386
_exptl_crystal_size_min          0.252
_refine_diff_density_max         2.079
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         18256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0656
_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^)+(0.0952P)^2^+7.8572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.1988
_reflns_number_gt                13893
_reflns_number_total             18256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800678g_si_002.cif
_cod_data_source_block           s85o
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068315