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_4321874
_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_issue                   7
_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 H60 N10 O18 Gd2, 2(C3 H8 O1), 7(H2 O1)'
_chemical_formula_sum            'C42 H90 Gd2 N10 O27'
_chemical_formula_weight         1481.74
_chemical_name_common            Gd2(34dtpabn)
_chemical_name_systematic
; 
diaqua-
(2,12,19,29-tetraoxo-1,4,7,10,13,18,21,24,27,30-deca-aza-4,7,10,21,24,27-
cyclotetratriacontanehexaacetato)-di-gadolinium(iii) heptahydrate 
di-iso-propanol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.986(5)
_cell_angle_beta                 103.340(5)
_cell_angle_gamma                98.286(5)
_cell_formula_units_Z            2
_cell_length_a                   11.880(1)
_cell_length_b                   15.036(1)
_cell_length_c                   17.396(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     2968.6(4)
_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 PATTERSON'
_diffrn_ambient_temperature      296
_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  0.029
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11244
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        16.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.31
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   'empirical, based on psi-scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_description       oblique
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.56(12)
_refine_diff_density_min         -0.18(12)
_refine_ls_goodness_of_fit_obs   1.29
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     730
_refine_ls_number_reflns         5682
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.02
_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         0.045
_reflns_number_observed          5682
_reflns_number_total             10410
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ic981015p_2.cif
_cod_data_source_block           Gd2(34dtpabn)
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-03

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        2968.6(7)
_cod_original_formula_sum        'C42 H90 N10 O27 Gd2'
_cod_database_code               4321874