Modulation of self-assembly and magnetism of Cu(II) grids in solution
Nathalie Parizel; Juan Ramirez; Christophe Burg; Sylvie Choua; Maxime Bernard; Serge Gambarelli; Vincent Maurel; Lydia Brelot; Jean-Marie Lehn; Philippe Turek; Adrian-Mihail Stadler; Chem.Commun. 47 (2011) 10951–; doi:10.1039/c0cc01612h

data_7106900
_publ_section_title
;
 Modulation of self-assembly and magnetism of Cu(II) grids in solution
;
_journal_name_full               Chem.Commun.
_journal_page_first              10951
_journal_paper_doi               10.1039/c0cc01612h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C72 H72 Cu4 N32, 7(C F3 O3 S), 5(C2 H3 N)'
_chemical_formula_sum            'C89 H87 Cu4 F21 N37 O21 S7'
_chemical_formula_weight         2888.54
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.0185(4)
_cell_length_b                   20.8028(3)
_cell_length_c                   28.2909(6)
_cell_measurement_reflns_used    113246
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     13547.1(4)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega 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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            84611
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5860
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
The residual electron density was assigned to half a molecule of a
triflate anion and two molecules of the acetonitrile solvent
[691/8 = 86 e per asymmetric unit; half a molecule of CF3SO3 and two
molecules of CH3CN would give 81e].
;
_refine_diff_density_max         1.514
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         15926
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.1047
_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^)+(0.1771P)^2^+37.0514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2940
_refine_ls_wR_factor_ref         0.3277
_reflns_number_gt                9041
_reflns_number_total             15926
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c0cc01612h.txt
_cod_data_source_block           shelxl
_cod_database_code               7106900