Ge8O16[(OH)−(MeNH3)+(MeNH2)]: one OH-templated germanium zeotype
Cascales, Concepción; Gutierrez-Puebla, Enrique; Iglesias, Marta; Monge, M. Angeles; Ruiz-Valero, Caridad; Snejko, Natalia; Chemical Communications  (2000) 2145–; doi:10.1039/b007054h

data_7111115
_publ_section_title
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 Ge8O16[(OH)&#x2212;(MeNH3)+(MeNH2)]: one OH-templated germanium zeotype
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_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2145
_journal_paper_doi               10.1039/b007054h
_journal_year                    2000
_chemical_formula_sum            'C2 H12 Ge8 N2 O17'
_chemical_formula_weight         916.86
_chemical_name_systematic
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? 
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 120.006(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4933(8)
_cell_length_b                   19.145(2)
_cell_length_c                   7.4944(8)
_cell_measurement_temperature    296(2)
_cell_volume                     931.04(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.1212
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8132
_diffrn_reflns_theta_max         32.36
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    12.817
_exptl_crystal_density_diffrn    3.271
_exptl_crystal_F_000             860
_refine_diff_density_max         1.839
_refine_diff_density_min         -1.941
_refine_diff_density_rms         0.296
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.873
_refine_ls_goodness_of_fit_obs   0.936
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         5751
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.873
_refine_ls_restrained_S_obs      0.936
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_obs          0.0528
_refine_ls_shift/esd_max         -0.876
_refine_ls_shift/esd_mean        0.104
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1074
_refine_ls_wR_factor_obs         0.1033
_reflns_number_observed          4636
_reflns_number_total             5751
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b007054hsup1.cif
_cod_data_source_block           ICMM3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        931.0(2)
_cod_database_code               7111115