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_4336896
_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            'C28 H31.5 Cu1.5 N9.5 O5.5 Tb0.5 W0.5'
_chemical_formula_weight         855.82
_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                73.872(3)
_cell_angle_beta                 81.949(3)
_cell_angle_gamma                62.803(2)
_cell_formula_units_Z            4
_cell_length_a                   14.4966(8)
_cell_length_b                   15.1538(8)
_cell_length_c                   17.8509(9)
_cell_measurement_reflns_used    9043
_cell_measurement_temperature    92(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.17
_cell_volume                     3350.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      92(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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            76049
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    3.758
_exptl_absorpt_correction_T_max  0.4192
_exptl_absorpt_correction_T_min  0.3148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         5.096
_refine_diff_density_min         -2.469
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         13599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0678P)^2^+42.8354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                11950
_reflns_number_total             13599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402248y_si_002_1.cif
_cod_data_source_block           sd36
_cod_original_formula_sum        'C28 H31.50 Cu1.50 N9.50 O5.50 Tb0.50 W0.50'
_cod_database_code               4336896