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_4071107
_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            'C37 H37 Ge N3 O11 Zn1.5'
_chemical_formula_weight         870.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           48
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2bc'
_symmetry_space_group_name_H-M   'P n n n :2'
_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            8
_cell_length_a                   14.2546(9)
_cell_length_b                   23.6813(14)
_cell_length_c                   24.0132(14)
_cell_measurement_reflns_used    8111
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.38
_cell_volume                     8106.1(8)
_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 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0789
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            63197
_diffrn_reflns_theta_full        28.98
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_T_max  0.9350
_exptl_absorpt_correction_T_min  0.5326
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.348
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         10119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0501P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                5962
_reflns_number_total             10119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701262m-file005.cif
_cod_data_source_block           s95o
_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      Pnnn
_cod_original_formula_sum        'C37 H37 Ge N3 O11 Zn1.50'
_cod_database_code               4071107