Copper-, Cobalt-, and Manganese-Containing 17-Tungsto-2-Germanates
Nadeen H. Nsouli; Amal H. Ismail; Inga S. Helgadottir; Michael H. Dickman; Juan M. Clemente-Juan; Ulrich Kortz; Inorganic Chemistry 48 (2009) 5884–5890; doi:10.1021/ic900180x

data_4302459
_publ_section_title
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Copper-, Cobalt-, and Manganese-Containing 17-Tungsto-2-Germanates
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5884
_journal_page_last               5890
_journal_paper_doi               10.1021/ic900180x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'Cu3 Ge2 H66 K12 O97 W17'
_chemical_formula_weight         5548.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.4747(12)
_cell_angle_beta                 80.1672(14)
_cell_angle_gamma                73.8061(12)
_cell_formula_units_Z            4
_cell_length_a                   12.6684(3)
_cell_length_b                   20.7927(5)
_cell_length_c                   33.4049(8)
_cell_measurement_reflns_used    9465
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      2.61
_cell_volume                     8305.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1429
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            286798
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    25.635
_exptl_absorpt_correction_T_max  0.3984
_exptl_absorpt_correction_T_min  0.0953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    4.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9916
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.838
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1316
_refine_ls_number_reflns         34036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                23998
_reflns_number_total             34036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900180x_si_002_1.cif
_cod_data_source_block           cuw
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_formula_sum        'H66 Cu3 Ge2 K12 O97 W17'
_cod_database_code               4302459