Cu(ii) complexation with an acridine-containing macrocycle. Assembly of water cluster chains within the cavity of tetranuclear metallomacrocycles
Bartoli, Stefania; Bazzicalupi, Carla; Biagini, Silvia; Borsari, Lucia; Bencini, Andrea; Faggi, Enrico; Giorgi, Claudia; Sangregorio, Claudio; Valtancoli, Barbara; Dalton Transactions  (2009) 1223–1230; doi:10.1039/b815040k

data_7000510
_publ_section_title
;
 Cu(ii) complexation with an acridine-containing macrocycle. Assembly
 of water cluster chains within the cavity of tetranuclear
 metallomacrocycles
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1223
_journal_page_last               1230
_journal_paper_doi               10.1039/b815040k
_journal_year                    2009
_chemical_formula_sum            'C92 H200 Cu8 N32 O64'
_chemical_formula_weight         3287.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 96.067(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.647(1)
_cell_length_b                   28.417(2)
_cell_length_c                   26.741(1)
_cell_measurement_temperature    298
_cell_volume                     14846.1(14)
_computing_cell_refinement       'Saint\Bruker CCD'
_computing_data_collection       'Smart\Bruker CCD'
_computing_data_reduction        'Saint\Bruker CCD'
_computing_molecular_graphics    'ORTEP3 Ver. 1.01\b (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.846
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'crossed Gobels mirrors'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_sigmaI/netI    0.1286
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52059
_diffrn_reflns_theta_full        54.24
_diffrn_reflns_theta_max         54.24
_diffrn_reflns_theta_min         4.91
_diffrn_standards_decay_%        18
_diffrn_standards_interval_count 50
_exptl_absorpt_coefficient_mu    2.079
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS\Bruker 1997-2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             6880
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1794
_refine_ls_number_reflns         15340
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1949
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1223P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2542
_reflns_number_gt                6102
_reflns_number_total             15340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815040k.txt
_cod_data_source_block           '[Cu8L4(OH)8(NO3)3](NO3)5.32H2O'
_cod_original_cell_volume        14846.1(1)
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7000510