Design of One-Dimensional Coordination Networks from a Macrocyclic {3d-4f} Single-Molecule Magnet Precursor Linked by [W(CN)8]3- Anions
Sébastien Dhers; Humphrey L. C. Feltham; Rodolphe Clérac; Sally Brooker; Inorganic Chemistry 52 (2013) 13685–13691; doi:10.1021/ic402248y

data_4336897
_publ_section_title
;
 Design of One-Dimensional Coordination Networks from a Macrocyclic
 {3d-4f} Single-Molecule Magnet Precursor Linked by [W(CN)8]3- Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13685
_journal_page_last               13691
_journal_paper_doi               10.1021/ic402248y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C54.5 H68.5 Cu3 N18.5 O14 Tb W'
_chemical_formula_weight         1740.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.276(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.615(7)
_cell_length_b                   14.423(4)
_cell_length_c                   19.720(6)
_cell_measurement_reflns_used    9713
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      26.428
_cell_measurement_theta_min      2.965
_cell_volume                     6427(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Kappa Apex II area detector'
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41743
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    3.922
_exptl_absorpt_correction_T_max  0.6951
_exptl_absorpt_correction_T_min  0.2445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow/brown
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_description       plate
_exptl_crystal_F_000             3452
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.661
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         13125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+37.9698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                10926
_reflns_number_total             13125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402248y_si_002_2.cif
_cod_data_source_block           sd91
_cod_original_formula_sum        'C54.50 H68.50 Cu3 N18.50 O14 Tb W'
_cod_database_code               4336897