Homochiral Porous Lanthanide Phosphonates with 1D Triple-Strand Helical Chains: Synthesis, Photoluminescence, and Adsorption Properties
Yue, Qi; Yang, Jin; Li, Guang-Hua; Li, Guo-Dong; Chen, Jie-Sheng; Inorganic Chemistry 45 (2006) 4431–4439; doi:10.1021/ic060162h

data_4332255
_publ_section_title
;
 Homochiral Porous Lanthanide Phosphonates with 1D Triple-Strand Helical
 Chains:&#x00A0; Synthesis, Photoluminescence, and Adsorption Properties
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4431
_journal_page_last               4439
_journal_paper_doi               10.1021/ic060162h
_journal_volume                  45
_journal_year                    2006
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C18 H37 N3 O17 P3 Tb'
_chemical_formula_sum            'C18 H37 N3 O17 P3 Tb'
_chemical_formula_weight         819.34
_chemical_melting_point          ?
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           76
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_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4643(3)
_cell_length_b                   12.4643(3)
_cell_length_c                   18.7577(5)
_cell_measurement_reflns_used    7231
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.96
_cell_volume                     2914.17(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '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
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_diffrn_reflns_av_R_equivalents  0.0823
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_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
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_exptl_absorpt_coefficient_mu    2.673
_exptl_absorpt_correction_T_max  0.2872
_exptl_absorpt_correction_T_min  0.2094
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.867
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_exptl_crystal_description       block
_exptl_crystal_F_000             1648
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_refine_diff_density_max         1.065
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.028(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
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_refine_ls_number_parameters     388
_refine_ls_number_reflns         7171
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                6105
_reflns_number_total             7171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060162hsup1.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Tetragonal' changed to 'tetragonal' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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      P4(1)
_cod_database_code               4332255