Novel inorganic-organic hybrids constructed from multinuclear copper cluster and Keggin polyanions: from 1D wave-like chain to 2D network.
Wang, Xiuli; Wang, Yufei; Liu, Guocheng; Tian, Aixiang; Zhang, Juwen; Lin, Hongyan; Dalton transactions (Cambridge, England : 2003) 40 (2011) 9299–9305; doi:10.1039/c1dt10776c

data_7016536
_publ_section_title
;
 Novel inorganic-organic hybrids constructed from multinuclear copper
 cluster and Keggin polyanions: from 1D wave-like chain to 2D network.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9299
_journal_page_last               9305
_journal_paper_doi               10.1039/c1dt10776c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C24 H16 Cu6 N12 O50 Si W12, 6(H2O)'
_chemical_formula_sum            'C24 H44 Cu6 N12 O56 Si W12'
_chemical_formula_weight         4012.02
_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                95.655(2)
_cell_angle_beta                 108.956(2)
_cell_angle_gamma                116.063(2)
_cell_formula_units_Z            1
_cell_length_a                   12.0178(17)
_cell_length_b                   12.8451(18)
_cell_length_c                   14.644(2)
_cell_measurement_reflns_used    3156
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.28
_cell_volume                     1841.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0924
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9217
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    20.468
_exptl_absorpt_correction_T_max  0.017
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.889
_refine_diff_density_min         -3.673
_refine_diff_density_rms         0.555
_refine_ls_extinction_coef       0.00198(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         6419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0842
_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^)+(0.1061P)^2^+161.6786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2201
_refine_ls_wR_factor_ref         0.2292
_reflns_number_gt                5320
_reflns_number_total             6419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10776c.txt
_cod_data_source_block           compound_2
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1841.6(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016536