Linear recognition of dicarboxylates by ditopic macrocyclic complexes
Boiocchi, Massimo; Bonizzoni, Marco; Moletti, Alberto; Pasini, Dario; Taglietti, Angelo; New Journal of Chemistry 31 (2007) 352–; doi:10.1039/b616492g

data_7052134
_publ_section_title
;
 Linear recognition of dicarboxylates by ditopic macrocyclic complexes
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              352
_journal_paper_doi               10.1039/b616492g
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety
'C36 H50 Cu2 N6 O2, (C4 H10 O), 4(N O3), 1.5(H2 O)'
_chemical_formula_sum            'C40 H63 Cu2 N10 O16.5'
_chemical_formula_weight         1075.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      26
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 21'
_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                   25.430(4)
_cell_length_b                   11.8649(17)
_cell_length_c                   16.688(2)
_cell_measurement_reflns_used    4653
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      2
_cell_volume                     5035.2(12)
_computing_cell_refinement       'SAINT (Bruker-Axs Inc)'
_computing_data_collection       'SMART (Bruker-Axs Inc)'
_computing_data_reduction        'SAINT (Bruker-Axs Inc)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-Axs Smart-Apex CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33235
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         0.80
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.140(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9186
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+0.2892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1708
_reflns_number_gt                6083
_reflns_number_total             9186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616492g.txt
_cod_data_source_block           mol5m
_cod_original_formula_sum        'C40 H63 Cu2 N10 O16.50'
_cod_database_code               7052134