Rational Organization of Lanthanide-Based SMM Dimers into Three-Dimensional Networks.
Yi, Xiaohui; Calvez, Guillaume; Daiguebonne, Carole; Guillou, Olivier; Bernot, Kevin; Inorganic chemistry 54 (2015) 5213–5219; doi:10.1021/acs.inorgchem.5b00087

data_4342846
_publ_section_title
;
 Rational Organization of Lanthanide-Based SMM Dimers into
 Three-Dimensional Networks.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5213
_journal_page_last               5219
_journal_paper_doi               10.1021/acs.inorgchem.5b00087
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C45 H21 Dy2 F36 N3 O15'
_chemical_formula_weight         1852.65
_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                90.000(5)
_cell_angle_beta                 92.948(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   19.573(5)
_cell_length_b                   14.570(5)
_cell_length_c                   21.236(5)
_cell_measurement_temperature    150(2)
_cell_volume                     6048(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54325
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    2.628
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   analytical
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         2.583
_refine_diff_density_min         -1.674
_refine_diff_density_rms         0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         13765
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1057P)^2^+23.3335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1707
_reflns_number_gt                10584
_reflns_number_total             13765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00087_si_002.cif
_cod_data_source_block           import
_cod_depositor_comments
'Adding full bibliography for 4342846--4342847.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4342846