A Bridge to Coordination Isomer Selection in Lanthanide(III) DOTA-tetraamide Complexes
Jeff Vipond; Mark Woods; Piyu Zhao; Gyula Tircsó; Jimin Ren; Simon G. Bott; Doug Ogrin; Garry E. Kiefer; Zoltan Kovacs; A. Dean Sherry; Inorganic Chemistry 46 (2007) 2584–2595; doi:10.1021/ic062184+

data_4327236
_publ_section_title
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 A Bridge to Coordination Isomer Selection in Lanthanide(III)
 DOTA-tetraamide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2584
_journal_page_last               2595
_journal_paper_doi               10.1021/ic062184+
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C22 H46 N11 O17 Yb'
_chemical_formula_weight         909.74
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.7750(15)
_cell_length_b                   10.7750(15)
_cell_length_c                   27.882(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2803.4(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            26222
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    2.584
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             1383
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.033(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.125
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_obs          0.0235
_refine_ls_shift/esd_max         -0.016
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0519
_refine_ls_wR_factor_obs         0.0496
_reflns_number_observed          3915
_reflns_number_total             4092
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0621842Bsi20070202_110554.cif
_cod_data_source_block           sgb
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4327236