K2[Ge(B4O9)].2H2O: A Unique 3D Alternating Linkage Mode of a B4O9 Cluster and GeO4 Unit in Borogermanate with Two Pairs of Interweaving Double Helical Channels
Hong-Xia Zhang; Jie Zhang; Shou-Tian Zheng; Guo-Ming Wang; Guo-Yu Yang; Inorganic Chemistry 43 (2004) 6148–6150; doi:10.1021/ic049071f

data_4311645
_publ_contact_author_address
; Coordination and Hydrothermal Chemistry Group
State Key Laboratory of Structural Chemistry
Fujian Institute of Research on the structure of matter
Chinese Academy of Sciences
Fuzhou, Fujian 350002
P. R. China
;
_publ_contact_author_email       ygy@ms.fjirsm.ac.cn
_publ_contact_author_fax         '86 591 3710051'
_publ_contact_author_name        'Professor Guo-Yu Yang'
_publ_contact_author_phone       '86 591 3710051'
_publ_section_title
;
 K2[Ge(B4O9)].2H2O: A Unique 3D Alternating Linkage Mode of a B4O9 Cluster
 and GeO4 Unit in Borogermanate with Two Pairs of Interweaving Double
 Helical Channels
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6148
_journal_page_last               6150
_journal_paper_doi               10.1021/ic049071f
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'B4 Ge H4 K2 O11'
_chemical_formula_weight         374.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.156(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7934(15)
_cell_length_b                   12.069(3)
_cell_length_c                   11.895(3)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      3.38
_cell_volume                     975.1(4)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1533
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.046
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism-like
_exptl_crystal_F_000             712.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.885
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         866
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+15.6271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                985
_reflns_number_total             1072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049071fsi20040714_072934.cif
_cod_data_source_block           KBGe
_cod_original_formula_sum        'H4 B4 Ge K2 O11'
_cod_database_code               4311645