Tetrasodium (dihydrogenheptaoxidodigermanato)bis(dihydrogentetraoxidogermanato)dicopper(II) monohydrate
Li, Ya-Feng; Li, Dan-Ping; Shi, Cui-Li; Hu, Yong-Sheng; Jin, Li; Acta Crystallographica Section E 65 (2009) i27–; doi:10.1107/S1600536809007715

data_2221358
_publ_section_title
;Tetrasodium
 (dihydrogenheptaoxidodigermanato)bis(dihydrogentetraoxidogermanato)dicopper(II)
 monohydrate
;
_journal_coeditor_code           HB2913
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i27
_journal_paper_doi               10.1107/S1600536809007715
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Na4 [Cu2 (H2 Ge2 O7) (H2 Ge O4)2], H2 O'
_chemical_formula_moiety         '4(Na +), Cu2 Ge4 H6 O15 4-, H2 O'
_chemical_formula_sum            'Cu2 Ge4 H8 Na4 O16'
_chemical_formula_weight         773.56
_chemical_name_systematic
;Tetrasodium
(dihydrogenheptaoxidodigermanato)bis(dihydrogentetraoxidogermanato)dicopper(II)
monohydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.041(3)
_cell_length_b                   8.7440(17)
_cell_length_c                   12.975(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.80
_cell_volume                     1479.5(6)
_computing_cell_refinement
'CELL in <i>IPDS Software</i> (Stoe & Cie, 1997)'
_computing_data_collection
'EXPOSURE in <i>IPDS Software</i> (Stoe & Cie, 1997)'
_computing_data_reduction
'INTEGRATE in <i>IPDS Software</i> (Stoe & Cie, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method
'\f-oscillation, \f-incr.=1.8\%, 100 exposure'
_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  0.0994
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9596
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    11.049
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    3.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.112
_refine_diff_density_min         -1.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1441
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0405
_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^)+(0.076P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                1038
_reflns_number_total             1441
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2913.cif
_cod_data_source_block           I
_cod_original_cell_volume        1479.6(6)
_cod_database_code               2221358
_cod_database_fobs_code          2221358