Novel organic‒inorganic hybrid one-dimensional chain assembled by oxalate-bridging terbium-substituted phosphotungstate dimers and dinuclear copper(ii)‒oxalate clusters
Zhao, Hai-Yan; Zhao, Jun-Wei; Yang, Bai-Feng; He, Huan; Yang, Guo-Yu; CrystEngComm 15 (2013) 5209–; doi:10.1039/c3ce40573g

data_7209988
_publ_section_title
;
 Novel organic--inorganic hybrid one-dimensional chain assembled by
 oxalate-bridging terbium-substituted phosphotungstate dimers and
 dinuclear copper(ii)--oxalate clusters
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5209
_journal_paper_doi               10.1039/c3ce40573g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C12 H58 Cu3 N10 O52 P Tb W11'
_chemical_formula_weight         3577.54
_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                94.519(3)
_cell_angle_beta                 90.329(3)
_cell_angle_gamma                111.576(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2417(4)
_cell_length_b                   12.8209(5)
_cell_length_c                   20.5866(8)
_cell_measurement_reflns_used    13751
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4670
_cell_measurement_theta_min      2.8493
_cell_volume                     2993.2(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      293(2)
_diffrn_detector_area_resol_mean 10.4170
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_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    0.0490
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26562
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    23.387
_exptl_absorpt_correction_T_max  0.3343
_exptl_absorpt_correction_T_min  0.1092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3194
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.066
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         10775
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0542P)^2^+3.5475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                9026
_reflns_number_total             10775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40573g.txt
_cod_data_source_block           1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2993.22(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7209988