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_7106898
_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
'2(C92 H84 Cu4 N36), 16(C F3 O3 S), 2(C2 H3 N), 6(C H Cl3), 3(H2 O)'
_chemical_formula_sum            'C210 H186 Cl18 Cu8 F48 N74 O51 S16'
_chemical_formula_weight         7133.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.58(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.406(2)
_cell_length_b                   41.162(5)
_cell_length_c                   20.075(2)
_cell_measurement_reflns_used    42351
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.75
_cell_volume                     14499(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42355
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.9093
_exptl_absorpt_correction_T_min  0.9093
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7196
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.558
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1936
_refine_ls_number_reflns         42351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1787
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1514P)^2^+29.9174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2481
_refine_ls_wR_factor_ref         0.3015
_reflns_number_gt                22234
_reflns_number_total             42351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc01612h.txt
_cod_data_source_block           st1541
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        14498.6(32)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7106898