Assembling 1D magnetic chain based on octacyanotungstate(v) and [Cu2L2Ln] sub-building units (Ln = Eu, Gd, Tb and Dy).
Song, Xiao-Jiao; Zhang, Zai-Chao; Xu, Yong-Lu; Wang, Jun; Zhou, Hong-Bo; Song, You; Dalton transactions (Cambridge, England : 2003) 42 (2013) 9505–9512; doi:10.1039/c3dt50173f

data_7021410
_publ_section_title
;
 Assembling 1D magnetic chain based on octacyanotungstate(v) and [Cu2L2Ln]
 sub-building units (Ln = Eu, Gd, Tb and Dy).
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9505
_journal_page_last               9512
_journal_paper_doi               10.1039/c3dt50173f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C71 H80 Cu4 N20 O31 Tb2 W2'
_chemical_formula_weight         2649.25
_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                95.7140(10)
_cell_angle_beta                 98.4760(10)
_cell_angle_gamma                104.8130(10)
_cell_formula_units_Z            1
_cell_length_a                   9.7851(9)
_cell_length_b                   12.9070(12)
_cell_length_c                   17.8866(17)
_cell_measurement_reflns_used    1983
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      2.02
_cell_volume                     2137.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_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  0.0296
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15153
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    5.379
_exptl_absorpt_correction_T_max  0.5415
_exptl_absorpt_correction_T_min  0.4799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.634
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         7465
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+11.8918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                5862
_reflns_number_total             7465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50173f.txt
_cod_data_source_block           3
_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_sg_symbol_H-M      P-1
_cod_database_code               7021410