Highly efficient binding of trivalent f-elements from acidic media with a C3-symmetric tripodal ligand containing diglycolamide arms
Matloka, Kornelia; Gelis, Artem; Regalbuto, Monica; Vandegrift, George; Scott, Michael J.; Dalton Transactions  (2005) 3719–; doi:10.1039/b513745d

data_7008861
_publ_section_title
;
 Highly efficient binding of trivalent f-elements from acidic media
 with a C3-symmetric tripodal ligand containing diglycolamide arms
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              3719
_journal_paper_doi               10.1039/b513745d
_journal_year                    2005
_chemical_formula_sum            'C87 H150 N9 O23 Yb'
_chemical_formula_weight         1863.20
_chemical_name_common            'Compound 5, Yb - tripod diamide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   71.172(5)
_cell_length_b                   12.8866(9)
_cell_length_c                   23.3365(16)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     21338(3)
_computing_cell_refinement       'Bruker AXS SMART'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'Bruker AXS SAINT'
_computing_molecular_graphics    XP
_computing_publication_material  'Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Siemens Smart CCD'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       79
_diffrn_reflns_limit_h_min       -94
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            69932
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78239
_exptl_absorpt_correction_type   'Corrected by SADABS'
_exptl_absorpt_process_details   'Corrected by SADABS'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7912
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.653
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         24823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0944P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                18157
_reflns_number_total             24823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513745d.txt
_cod_data_source_block           Ybtripoddiamide
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-09

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measurd' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7008861