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_4317437
_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_section_title
;
 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_moiety         'C90 H110 Cl14 Gd15 N10 O101'
_chemical_formula_sum            'C90 H110 Cl14 Gd15 N10 O101'
_chemical_formula_weight         5802.93
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 131.1750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   31.9405(5)
_cell_length_b                   21.0458(7)
_cell_length_c                   21.9661(3)
_cell_measurement_reflns_used    18815
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.23
_cell_volume                     11114.3(5)
_computing_cell_refinement       'SMART (Bruker, V4.050, 1995)'
_computing_data_collection       'ASTRO (Bruker, V4.050, 1995)'
_computing_data_reduction        'SAINT (Bruker, V5.A06, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998, ver 5.10)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_method       '\w, 0.3 deg'
_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  0.0832
_diffrn_reflns_av_sigmaI/netI    0.2242
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33375
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.653
_exptl_absorpt_correction_T_max  0.8732
_exptl_absorpt_correction_T_min  0.7142
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5452
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.117
_refine_diff_density_min         -1.794
_refine_diff_density_rms         0.451
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         18815
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1623
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0902P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.2019
_reflns_number_gt                9266
_reflns_number_total             18815
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic010859x_3.cif
_cod_data_source_block           cmpd3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        11114.3(4)
_cod_database_code               4317437