NH4[BGe3O8]: A New Borogermanate Framework Made of Infinite-Chain Building Blocks
Xiong, Ding-Bang; Chen, Hao-Hong; Li, Man-Rong; Yang, Xin-Xin; Zhao, Jing-Tai; Inorganic Chemistry 45 (2006) 9301–9305; doi:10.1021/ic060967p

data_4332854
_publ_section_title
;
 NH4[BGe3O8]:&#x00A0; A New Borogermanate Framework Made of Infinite-Chain
 Building Blocks
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9301
_journal_page_last               9305
_journal_paper_doi               10.1021/ic060967p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'B Ge3 H4 N O8'
_chemical_formula_weight         374.62
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.979(8)
_cell_angle_beta                 103.659(8)
_cell_angle_gamma                105.132(7)
_cell_formula_units_Z            2
_cell_length_a                   7.043(4)
_cell_length_b                   7.379(4)
_cell_length_c                   7.590(5)
_cell_measurement_temperature    293(2)
_cell_volume                     354.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1792
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    12.655
_exptl_absorpt_correction_T_max  0.2367
_exptl_absorpt_correction_T_min  0.0862
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                1313
_reflns_number_total             1513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060967psup1.cif
_cod_data_source_block           200510~1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        354.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H4 B Ge3 N O8'
_cod_database_code               4332854