Design of open-framework germanates by combining different building units.
Christensen, Kirsten E; Shi, Lei; Conradsson, Tony; Ren, Tie-zhen; Dadachov, Mike S; Zou, Xiaodong; Journal of the American Chemical Society 128 (2006) 14238–14239; doi:10.1021/ja065403z

data_4101410
_publ_section_title
;
 Design of open-framework germanates by combining different building
 units.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14238
_journal_page_last               14239
_journal_paper_doi               10.1021/ja065403z
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'Ge53.90 O142.60, C38.40 N13.30'
_chemical_formula_sum            'C38.4 Ge53.9 N13.3 O142.6'
_chemical_formula_weight         6841.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-09-13T18:13:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                88.240(2)
_cell_angle_beta                 89.308(3)
_cell_angle_gamma                90.352(2)
_cell_formula_units_Z            1
_cell_length_a                   11.9831(7)
_cell_length_b                   20.1886(12)
_cell_length_c                   22.2361(14)
_cell_measurement_reflns_used    11217
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.55
_cell_measurement_theta_min      2.35
_cell_measurement_wavelength     0.907
_cell_volume                     5376.4(6)
_computing_cell_refinement       TwinSolve
_computing_data_collection       CrystalClear
_computing_data_reduction        TwinSolve
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 '  CCD'
_diffrn_detector_area_resol_mean 12.68
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device       'MARCCD, MARDTB Phi-Axis Goniometer'
_diffrn_measurement_device_type  '  MarDTB'
_diffrn_measurement_method       'profile data'
_diffrn_orient_matrix_type
;  x  =  h UB
   coordinate system:
     x from crystal towards source
     z vertical, towards goniometer base
     y so that x,y,z is right-handed
;
_diffrn_orient_matrix_UB_11      0.010748
_diffrn_orient_matrix_UB_12      0.006236
_diffrn_orient_matrix_UB_13      -0.082528
_diffrn_orient_matrix_UB_21      0.028508
_diffrn_orient_matrix_UB_22      -0.040536
_diffrn_orient_matrix_UB_23      0.000323
_diffrn_orient_matrix_UB_31      -0.037219
_diffrn_orient_matrix_UB_32      -0.02453
_diffrn_orient_matrix_UB_33      -0.006142
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.907
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.09
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34262
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        34.53
_diffrn_reflns_theta_max         34.53
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    14.026
_exptl_absorpt_correction_T_max  0.8725
_exptl_absorpt_correction_T_min  0.4866
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'  Integration using 32 by 14 by 14 grid ( 6272 points).'
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3189
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.029
_refine_diff_density_min         -1.96
_refine_diff_density_rms         0.276
_refine_ls_extinction_coef       0.00034(8)
_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   1.05
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         19131
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          6.379
_refine_ls_shift/su_mean         0.117
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1206P)^2^+66.9606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2153
_refine_ls_wR_factor_ref         0.2413
_reflns_number_gt                13071
_reflns_number_total             19131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja065403zsi20060925_044743.cif
_cod_data_source_block           su-44z2
_cod_original_formula_sum        'C38.40 Ge53.90 N13.30 O142.60'
_cod_database_code               4101410