Solution Structures, Stabilities, Kinetics, and Dynamics of DO3A and DO3A-Sulphonamide Complexes.
Takács, Anett; Napolitano, Roberta; Purgel, Mihály; Bényei, Attila Csaba; Zékány, László; Brücher, Ernő; Tóth, Imre; Baranyai, Zsolt; Aime, Silvio; Inorganic chemistry 53 (2014) 2858–2872; doi:10.1021/ic4025958

data_4337642
_publ_section_title
;
 Solution Structures, Stabilities, Kinetics, and Dynamics of DO3A and
 DO3A-Sulphonamide Complexes.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2858
_journal_page_last               2872
_journal_paper_doi               10.1021/ic4025958
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C23 H35 Cu1 N5 O9 S1'
_chemical_formula_sum            'C23 H35 Cu N5 O9 S'
_chemical_formula_weight         621.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-11-17T09:03:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.17(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.913(4)
_cell_length_b                   9.224(2)
_cell_length_c                   12.878(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      9.1
_cell_volume                     2569.7(9)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf Nonius MACH3'
_diffrn_measurement_method       'profiled omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_refln_scan_mode          ot
_diffrn_refln_scan_mode_backgd   mo
_diffrn_refln_scan_width         2.64
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5115
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         2.73
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 75
_diffrn_standards_interval_time  58
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.8825
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   3
        Theta correction was applied.
        Averaged transmission function was used.
        Fourier smoothing - Window value   5
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4664
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+5.3859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                3156
_reflns_number_total             4664
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic4025958_si_002.cif
_cod_data_source_block           Cu(H2DO3A-SA)
_cod_original_cell_volume        2570(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4337642