A germanium zeotype with a three-dimensional net of interconnected 14-, 12- and 12-ring channels. Ge13O26(OH)4[C6N2H16]2(H2O)1.5.
Medina, Manuela E; Gutiérrez-Puebla, Enrique; Monge, M Angeles; Snejko, Natalia; Chemical communications (Cambridge, England)  (2004) 2868–2869; doi:10.1039/b409668a

data_7102733
_publ_section_title
;
 A germanium zeotype with a three-dimensional net of interconnected
 14-, 12- and 12-ring channels. Ge13O26(OH)4[C6N2H16]2(H2O)1.5.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2868
_journal_page_last               2869
_journal_paper_doi               10.1039/b409668a
_journal_year                    2004
_chemical_formula_sum            'C12 H39 Ge13 N4 O31.5'
_chemical_formula_weight         1687.14
_chemical_name_common            ICMM7
_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                86.0710(10)
_cell_angle_beta                 79.1620(10)
_cell_angle_gamma                83.7800(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4739(4)
_cell_length_b                   12.6016(5)
_cell_length_c                   15.5505(6)
_cell_measurement_reflns_used    5676
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.44
_cell_volume                     2001.56(13)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.1127
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23393
_diffrn_reflns_theta_full        29.35
_diffrn_reflns_theta_max         29.35
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    9.713
_exptl_absorpt_correction_T_max  0.6973
_exptl_absorpt_correction_T_min  0.4434
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.799
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       laminar
_exptl_crystal_F_000             1614
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.603
_refine_diff_density_min         -2.883
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9719
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.284
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                6353
_reflns_number_total             9719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b409668a.txt
_cod_data_source_block           ICMM7
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C12 H39 Ge13 N4 O31.50'
_cod_database_code               7102733