New [2 x 2] Copper(I) Grids as Anion Receptors. Effect of Ligand Functionalization on the Ability to Host Counteranions by Hydrogen Bonds
M. Isabel Ortiz; M. Laura Soriano; M. Pilar Carranza; Félix A. Jalón; Jonathan W. Steed; Kurt Mereiter; Ana M. Rodríguez; David Quiñonero; Pere M. Deyà; Blanca R. Manzano; Inorganic Chemistry 49 (2010) 8828–8847; doi:10.1021/ic1009913

data_4316587
_publ_contact_author
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     'Manzano, BR.'                                     
      Departamento de Quimica Inorganica, Organica y Bioquimica
      Universidad de Castilla-La Mancha
      Facultad de Quimicas
      Avda. C.J. Cela, 10
      13071-Ciudad Real
      Spain
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_publ_contact_author_email       blanca.manzano@uclm.es
_publ_contact_author_phone       '+34 926295300'
_publ_section_title
;
 New [2 x 2] Copper(I) Grids as Anion Receptors. Effect of Ligand
 Functionalization on the Ability to Host Counteranions by Hydrogen Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8828
_journal_page_last               8847
_journal_paper_doi               10.1021/ic1009913
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C60 H72 Cu4 N24, 4(C3 H6 O), 4(C F3 O3 S)'
_chemical_formula_sum            'C76 H96 Cu4 F12 N24 O16 S4'
_chemical_formula_weight         2212.25
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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            8
_cell_length_a                   31.496(2)
_cell_length_b                   39.922(2)
_cell_length_c                   15.062(2)
_cell_measurement_reflns_used    2621
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.774
_cell_measurement_theta_min      2.142
_cell_volume                     18939(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0919
_diffrn_reflns_av_sigmaI/netI    0.1144
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38742
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9088
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.166(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         11637
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                7177
_reflns_number_total             11637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1009913_si_002_1.cif
_cod_data_source_block           18.4acetone
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316587