Polyoxovanadatogermanates-based photoelectric bifunctional materials: The ratio of V12Ge8 and V24Ge16 controlled by solvent
Cao, Jia-Peng; Cui, Chen-Hui; Luo, Xi-Ming; Li, Ning-Fang; Xu, Yi; Xu, Yan; Inorganica Chimica Acta 483 (2018) 544–549; doi:10.1016/j.ica.2018.09.005

data_1563890
_publ_section_title
;
 Polyoxovanadatogermanates-based photoelectric bifunctional materials: The
 ratio of V12Ge8 and V24Ge16 controlled by solvent
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              544
_journal_page_last               549
_journal_paper_doi               10.1016/j.ica.2018.09.005
_journal_volume                  483
_journal_year                    2018
_chemical_formula_sum            'C12 H72 Cd4 Ge8 N12 O56 V12'
_chemical_formula_weight         2922.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 95.4390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2933(15)
_cell_length_b                   19.8455(19)
_cell_length_c                   24.054(2)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.22
_cell_volume                     7267.6(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25391
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         1.686
_exptl_absorpt_coefficient_mu    5.966
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    2.671
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             5600
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6407
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+36.9273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0606
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5768
_reflns_number_total             6407
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           1
_cod_original_cell_volume        7267.7(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1563890
_shelx_estimated_absorpt_t_min   0.468
_shelx_estimated_absorpt_t_max   0.535
_shelx_res_checksum              17631
_shelx_hkl_checksum              11879