Four di-Cu(II)-substituted sandwich-type germanomolybdates obtained under different reaction conditions: from zero-dimensional to two-dimensional structure.
Li, Suzhi; Guo, Yuan Yuan; Zhang, Dongdi; Ma, Pengtao; Qiu, Xiaoyang; Wang, Jingping; Niu, Jingyang; Dalton transactions (Cambridge, England : 2003) 41 (2012) 5235–5240; doi:10.1039/c2dt12491b

data_7018925
_publ_section_title
;
 Four di-Cu(II)-substituted sandwich-type germanomolybdates obtained under
 different reaction conditions: from zero-dimensional to two-dimensional
 structure.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5235
_journal_page_last               5240
_journal_paper_doi               10.1039/c2dt12491b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C8 H101 Cu3 Ge2 Mo18 N8 Na5 O98'
_chemical_formula_weight         4055.67
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.120(9)
_cell_angle_beta                 93.601(10)
_cell_angle_gamma                114.369(9)
_cell_formula_units_Z            1
_cell_length_a                   12.680(6)
_cell_length_b                   13.080(7)
_cell_length_c                   18.380(9)
_cell_measurement_reflns_used    825
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.49
_cell_measurement_theta_min      2.40
_cell_volume                     2553(2)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12656
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    3.461
_exptl_absorpt_correction_T_max  0.6074
_exptl_absorpt_correction_T_min  0.4038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    2.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1950
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.487
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8839
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0718
_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^)+(0.1272P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2134
_reflns_number_gt                5900
_reflns_number_total             8839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12491b.txt
_cod_data_source_block           859977
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018925