A new type of germanium‒vanadate cluster, [Ge5V6O21(heda)6] (Hheda = N-(2-hydroxyethyl)ethylenediamine)
You, Li-Sheng; Zhu, Qin-Yu; Zhang, Xiang; Pu, Ya-Yang; Bian, Guo-Qing; Dai, Jie; CrystEngComm 15 (2013) 2411–; doi:10.1039/c3ce26726a

data_7209618
_publ_section_title
;
 A new type of germanium--vanadate cluster, [Ge5V6O21(heda)6] (Hheda =
 N-(2-hydroxyethyl)ethylenediamine)
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2411
_journal_paper_doi               10.1039/c3ce26726a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C24 H72 Ge5 N12 O30 V6'
_chemical_formula_weight         1677.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.214(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.1217(10)
_cell_length_b                   20.3172(6)
_cell_length_c                   21.5286(5)
_cell_measurement_reflns_used    4181
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      3.0
_cell_volume                     11425.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18687
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    3.611
_exptl_absorpt_correction_T_max  0.7141
_exptl_absorpt_correction_T_min  0.2654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6656
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.758
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         9514
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+86.9931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1976
_reflns_number_gt                5974
_reflns_number_total             9514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26726a.txt
_cod_data_source_block           l
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               7209618