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_4101409
_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         'Ge12.5 O30, 2(C6 N2), (C N)'
_chemical_formula_sum            'C13 Ge12.5 N5 O30'
_chemical_formula_weight         1613.56
_chemical_name_systematic
; 
 ? 
;
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.72(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.075(4)
_cell_length_b                   19.235(6)
_cell_length_c                   18.720(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4343(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1356
_diffrn_reflns_av_sigmaI/netI    0.1154
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34095
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    8.609
_exptl_absorpt_correction_T_max  0.6528
_exptl_absorpt_correction_T_min  0.4203
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED 1.09 (STOE & CIE, 1997a)'
_exptl_crystal_density_diffrn    2.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_F_000             3012
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.596
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         8327
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                5238
_reflns_number_total             8327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja065403zsi20060925_044714.cif
_cod_data_source_block           tnt93bz6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13 Ge12.50 N5 O30'
_cod_database_code               4101409