Ag(I) and Cu(I) [2 ×2] Chiral Grids Containing Pyrimidine Ligands with Camphor Moieties. Arene Encapsulation
Carrión, M. Carmen; Ortiz, Isabel M.; Jalón, Félix A.; Manzano, Blanca R.; Rodríguez, Ana M.; Elguero, José; Crystal Growth & Design 11 (2011) 1766–; doi:10.1021/cg101709q

data_4500562
_publ_section_title
;
 Ag(I) and Cu(I) [2 \\times 2] Chiral Grids Containing Pyrimidine Ligands
 with Camphor Moieties. Arene Encapsulation
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1766
_journal_paper_doi               10.1021/cg101709q
_journal_volume                  11
_journal_year                    2011
_chemical_absolute_configuration syn
_chemical_formula_moiety
'C104 H128 Cu4 N24, 2(C7 H8), 2(C6 H6), 4(B F4)'
_chemical_formula_sum            'C130 H156 B4 Cu4 F16 N24'
_chemical_formula_weight         2656.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           98
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 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            4
_cell_length_a                   29.141(2)
_cell_length_b                   29.141(2)
_cell_length_c                   17.527(3)
_cell_measurement_reflns_used    1164
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      14.794
_cell_measurement_theta_min      2.525
_cell_volume                     14884(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0928
_diffrn_reflns_av_sigmaI/netI    0.1586
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39554
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.8892
_exptl_absorpt_correction_T_min  0.8231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5536
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.811
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7239
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.715
_refine_ls_R_factor_all          0.1732
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1956
_reflns_number_gt                2908
_reflns_number_total             7239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101709q_si_001.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      I4122
_cod_database_code               4500562