Copper(II) Interaction with Mono-, Bis- and Tris-Ring N3O2 Macrocycles: Synthetic, X-ray, Competitive Membrane Transport, and Hypochromic Shift Studies
Joobeom Seo; Sunhong Park; Shim Sung Lee; Marina Fainerman-Melnikova; Leonard F. Lindoy; Inorganic Chemistry 48 (2009) 2770–2779; doi:10.1021/ic801265y

data_4301758
_publ_section_title
;
Copper(II) Interaction with Mono-, Bis- and Tris-Ring N3O2 Macrocycles:
Synthetic, X-ray, Competitive Membrane Transport, and Hypochromic Shift
Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2770
_journal_page_last               2779
_journal_paper_doi               10.1021/ic801265y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C66 H70 Cl6 Cu2 N12 O19'
_chemical_formula_weight         1675.12
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.7310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.1258(7)
_cell_length_b                   15.6145(7)
_cell_length_c                   16.5997(8)
_cell_measurement_reflns_used    2903
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.04
_cell_measurement_theta_min      2.52
_cell_volume                     3754.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21079
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_absorpt_process_details
; 
Ratio of minimum to maximum apparent transmission:  0.837905 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7338
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1352P)^2^+6.6845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2020
_refine_ls_wR_factor_ref         0.2523
_reflns_number_gt                4126
_reflns_number_total             7338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801265y_si_002_4.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4301758