Binuclear Gd3+ Complex of a 34-Membered Macrocycle with Six Carboxymethyl Arms: X-ray Structures, Formation Constants, NMR, EPR, and 1H NMR Relaxivities
Michiko B. Inoue; Hisila Santacruz; Motomichi Inoue; Quintus Fernando; Inorganic Chemistry 38 (1999) 1596–1602; doi:10.1021/ic981015p

data_4321873
_publ_contact_author
;  Michiko Inoue
   Department of Chemistry
   University of Arizona
   Tucson, AZ 85721-0041
   U.S.A.
;
_publ_contact_author_email       minoue@aruba.ccit.arizona.edu
_publ_section_title
;
 Binuclear Gd3+ Complex of a 34-Membered Macrocycle with Six Carboxymethyl
 Arms: X-ray Structures, Formation Constants, NMR, EPR, and 1H NMR
 Relaxivities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1596
_journal_page_last               1602
_journal_paper_doi               10.1021/ic981015p
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'C36 H62 N10 O16, 2(C3 H6 O1)'
_chemical_formula_sum            'C42 H74 N10 O18'
_chemical_formula_weight         1007.11
_chemical_name_common            (34dtpabn)H6
_chemical_name_systematic
;  2,12,19,29-tetraoxo-1,4,7,10,13,18,21,24,27,30-deca-aza-4,7,10,21,24,27-
   cyclotetratriacontanehexaacetic acid di-acetone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.62(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.566(2)
_cell_length_b                   10.968(1)
_cell_length_c                   16.133(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      5
_cell_volume                     2482.2(5)
_computing_cell_refinement       'SET4 (CAD4 Enraf-Nonius)'
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        MolEn
_computing_structure_refinement  'MolEn LSFM'
_computing_structure_solution    'MolEn MULTALL'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4787
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.19(4)
_refine_diff_density_min         -0.08(4)
_refine_ls_goodness_of_fit_obs   1.78
_refine_ls_hydrogen_treatment    '5H, refxyz; others, noref'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     331
_refine_ls_number_reflns         2329
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          2329
_reflns_number_total             4354
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ic981015p_1.cif
_cod_data_source_block           (34dtpabn)H6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2482.0(5)
_cod_database_code               4321873