Synthesis, characterization, magnetic and electrochemical properties of a new 3D hexa-copper-substituted germanotungstate
Li, Yanzhou; Luo, Jie; Zhang, Yanting; Zhao, Junwei; Chen, Lijuan; Ma, Pengtao; Niu, Jingyang; Journal of Solid State Chemistry 205 (2013) 82–90; doi:10.1016/j.jssc.2013.07.009

data_1562567
_publ_section_title
;
 Synthesis, characterization, magnetic and electrochemical properties of a
 new 3D hexa-copper-substituted germanotungstate
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              82
_journal_page_last               90
_journal_paper_doi               10.1016/j.jssc.2013.07.009
_journal_volume                  205
_journal_year                    2013
_chemical_formula_sum            'C24 H92 Cu9 Ge2 N16 Na2 O76 W18'
_chemical_formula_weight         5893.46
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 113.8420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5657(10)
_cell_length_b                   31.929(3)
_cell_length_c                   12.1817(9)
_cell_measurement_reflns_used    4252
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.64
_cell_volume                     4826.1(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II '
_diffrn_measurement_method       '\w 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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23305
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    24.017
_exptl_absorpt_correction_T_max  0.3267
_exptl_absorpt_correction_T_min  0.0328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    4.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             5270
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.049
_refine_diff_density_min         -3.674
_refine_diff_density_rms         0.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8354
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+587.9327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1639
_reflns_number_gt                6817
_reflns_number_total             8354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-205-82.CIF
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        4826.1(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1562567