Metalloligands for designing single-molecule and single-chain magnets
Costes, Jean-Pierre; Vendier, Laure; Wernsdorfer, Wolfgang; Dalton Transactions 39 (2010) 4886–; doi:10.1039/b926739e

data_7025299
_publ_section_title
;
 Metalloligands for designing single-molecule and single-chain magnets
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4886
_journal_paper_doi               10.1039/b926739e
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C70 H110 Cu2 Gd2 N4 O14'
_chemical_formula_sum            'C70 H110 Cu2 Gd2 N4 O14'
_chemical_formula_weight         1673.2
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90
_cell_angle_beta                 102.668(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7804(6)
_cell_length_b                   17.976(5)
_cell_length_c                   24.1499(7)
_cell_measurement_reflns_used    13138
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32.2479
_cell_measurement_theta_min      2.5749
_cell_measurement_wavelength     0.71073
_cell_volume                     7531(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       \w-\f
_diffrn_orient_matrix_UB_11      -0.0006831893
_diffrn_orient_matrix_UB_12      0.0322267102
_diffrn_orient_matrix_UB_13      0.0168626809
_diffrn_orient_matrix_UB_21      0.01496018
_diffrn_orient_matrix_UB_22      -0.0210005977
_diffrn_orient_matrix_UB_23      0.0248380616
_diffrn_orient_matrix_UB_31      0.0380695821
_diffrn_orient_matrix_UB_32      0.0089204786
_diffrn_orient_matrix_UB_33      -0.0024125221
_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  0.0834
_diffrn_reflns_av_unetI/netI     0.1114
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58482
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.357
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.27 (release 29-05-2008 CrysAlis171 .NET)
(compiled May 29 2008,13:12:44)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.788
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         15389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.788
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0161P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                9060
_reflns_number_total             15389
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b926739e.txt
_cod_data_source_block           complex3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7025299