Halide-Templated Assembly of Polynuclear Lanthanide-Hydroxo Complexes
Ruiyao Wang; Hugh D. Selby; Hui Liu; Michael D. Carducci; Tianzhu Jin; Zhiping Zheng; Jeffery W. Anthis; Richard J. Staples; Inorganic Chemistry 41 (2002) 278–286; doi:10.1021/ic010859x

data_4317441
_publ_contact_author_address
;
      University of Arizona
      Department of Chemistry
      1306 E. University
      Tucson, AZ 85721-0041
      USA
;
_publ_contact_author_email       zhiping@u.arizona.edu
_publ_contact_author_fax         520-621-8407
_publ_contact_author_name        'Dr. Zhiping Zheng'
_publ_contact_author_phone       520-621-4168
_publ_section_title
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 Halide-Templated Assembly of Polynuclear Lanthanide-Hydroxo Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              278
_journal_page_last               286
_journal_paper_doi               10.1021/ic010859x
_journal_volume                  41
_journal_year                    2002
_chemical_formula_analytical     'C72 H96 Cl10 Er12 I2 N8 O100'
_chemical_formula_sum            'C72 H96 Cl10 Er12 I2 N8 O100'
_chemical_formula_weight         5288.99
_chemical_name_common            Er-Tyr-I
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      79
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.355(2)
_cell_length_b                   16.355(2)
_cell_length_c                   31.026(6)
_cell_measurement_reflns_used    965
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.919
_cell_measurement_theta_min      2.197
_cell_volume                     8299(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'glass fiber'
_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  0.2030
_diffrn_reflns_av_sigmaI/netI    0.2320
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            42323
_diffrn_reflns_theta_full        25.77
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        -0.1
_diffrn_standards_interval_count 1212
_diffrn_standards_number         100
_exptl_absorpt_coefficient_mu    0.05
_exptl_absorpt_correction_T_max  0.962154
_exptl_absorpt_correction_T_min  0.613176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS  (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             4952
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.294
_refine_diff_density_min         -3.064
_refine_diff_density_rms         0.335
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         7841
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.2378
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1447P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2722
_reflns_number_gt                3384
_reflns_number_total             7841
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic010859x_7.cif
_cod_data_source_block           cmpd7
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        8300(2)
_cod_database_code               4317441