Construction and Structural Investigation of Helical Coordination Network Formed by the Self-assembly of Triple Helicate with Macrocyclic Framework and Lanthanum Cations
Tominaga, Masahide; Masu, Hyuma; Yamaguchi, Kentaro; Azumaya, Isao; Chemistry Letters 35 (2006) 718–; doi:10.1246/cl.2006.718

data_8000125
_publ_section_title
;
 Construction and Structural Investigation of Helical Coordination Network
 Formed by the Self-assembly of Triple Helicate with Macrocyclic Framework
 and Lanthanum Cations
;
_journal_issue                   7
_journal_name_full               'Chemistry Letters'
_journal_page_first              718
_journal_paper_doi               10.1246/cl.2006.718
_journal_volume                  35
_journal_year                    2006
_chemical_formula_sum            'C88 H73 Cl3 F9 La N6 O20 S3'
_chemical_formula_weight         2046.96
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.059(4)
_cell_angle_beta                 98.172(5)
_cell_angle_gamma                94.173(4)
_cell_formula_units_Z            2
_cell_length_a                   13.7251(14)
_cell_length_b                   18.1828(16)
_cell_length_c                   20.7849(16)
_cell_measurement_reflns_used    1905
_cell_measurement_temperature    90
_cell_measurement_theta_max      18.90
_cell_measurement_theta_min      2.37
_cell_volume                     4813.4(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.740
_diffrn_measured_fraction_theta_max 0.740
_diffrn_measurement_device_type  'Bruker Apex2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.1631
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14212
_diffrn_reflns_theta_full        22.93
_diffrn_reflns_theta_max         22.93
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.9353
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1177
_refine_ls_number_reflns         9819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          4.762
_refine_ls_shift/su_mean         0.072
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1278P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2356
_reflns_number_gt                5353
_reflns_number_total             9819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            35-718sup1.cif
_cod_data_source_block           a0508061mas
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4813.4(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8000125