Four types of 1D or 2D organic‒inorganic hybrids assembled by arsenotungstates and CuII‒LnIII/IV heterometals
Shi, Dong-Ying; Zhao, Jun-Wei; Chen, Li-Juan; Ma, Peng-Tao; Wang, Jing-Ping; Niu, Jing-Yang; CrystEngComm 14 (2012) 3108–; doi:10.1039/c2ce06354a

data_7207752
_publ_section_title
;
 Four types of 1D or 2D organic--inorganic hybrids assembled by
 arsenotungstates and CuII--LnIII/IV heterometals
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3108
_journal_paper_doi               10.1039/c2ce06354a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C10 H53 As2 Cu2.5 N10 Na3 O83 Tb W22'
_chemical_formula_weight         6222.90
_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                114.347(2)
_cell_angle_beta                 90.846(2)
_cell_angle_gamma                94.085(2)
_cell_formula_units_Z            2
_cell_length_a                   16.0145(19)
_cell_length_b                   18.212(2)
_cell_length_c                   20.934(2)
_cell_measurement_reflns_used    19300
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.70
_cell_volume                     5541.9(10)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.1489
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28269
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    24.519
_exptl_absorpt_correction_T_max  0.0637
_exptl_absorpt_correction_T_min  0.0328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5423
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         6.598
_refine_diff_density_min         -5.294
_refine_diff_density_rms         0.651
_refine_ls_extinction_coef       0.00013(2)
_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   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         19300
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0850
_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^)+(0.1001P)^2^+72.7411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2347
_reflns_number_gt                13407
_reflns_number_total             19300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06354a.txt
_cod_data_source_block           6
_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        5541.7(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C10 H53 As2 Cu2.50 N10 Na3 O83 Tb W22'
_cod_database_code               7207752