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_7106899
_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         'C25 H26 Cu2 F9 N10 O10 S3, C F3 O3 S'
_chemical_formula_sum            'C26 H26 Cu2 F12 N10 O13 S4'
_chemical_formula_weight         1169.89
_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                87.112(2)
_cell_angle_beta                 82.405(2)
_cell_angle_gamma                69.9080(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3216(3)
_cell_length_b                   11.1123(3)
_cell_length_c                   19.8965(5)
_cell_measurement_reflns_used    14856
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2124.35(10)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25866
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.92809
_exptl_absorpt_correction_T_min  0.65844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.319
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         9689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0949P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                6720
_reflns_number_total             9689
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c0cc01612h.txt
_cod_data_source_block           stadler13
_cod_database_code               7106899