Metal−Organic Frameworks from Silicon- and Germanium-Centered Tetrahedral Ligands
Lambert, Joseph B.; Liu, Zhongqiang; Liu, Chunqing; Organometallics 27 (2008) 1464–; doi:10.1021/om701262m

data_4071106
_publ_section_title
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 Metal&#x2212;Organic Frameworks from Silicon- and Germanium-Centered
 Tetrahedral Ligands
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1464
_journal_paper_doi               10.1021/om701262m
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C32.5 H16 N1.5 O11.5 Si Zn2'
_chemical_formula_weight         770.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4868(7)
_cell_length_b                   13.0255(7)
_cell_length_c                   23.7555(13)
_cell_measurement_reflns_used    6294
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      2.26
_cell_volume                     3863.8(4)
_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 0.947
_diffrn_measured_fraction_theta_max 0.947
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34162
_diffrn_reflns_theta_full        28.94
_diffrn_reflns_theta_max         28.94
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  0.7546
_exptl_absorpt_correction_T_min  0.5082
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1550
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.262
_refine_diff_density_max         1.655
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.0003(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0537
_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^)+(0.1109P)^2^+6.1029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1906
_reflns_number_gt                4042
_reflns_number_total             4852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701262m-file004.cif
_cod_data_source_block           s84o
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pnna
_cod_original_formula_sum        'C32.50 H16 N1.50 O11.50 Si Zn2'
_cod_database_code               4071106