Toward Templated Metal-Organic Frameworks: Synthesis, Structures, Thermal Properties, and Luminescence of Three Novel Lanthanide-Adipate Frameworks
Daniel T. de Lill; Noel S. Gunning; Christopher L. Cahill; Inorganic Chemistry 44 (2005) 258–266; doi:10.1021/ic048755k

data_4308379
_publ_contact_author_address
;
Department of Chemistry
George Washington University
725 21st Street, NW
Washington, DC 20052
;
_publ_contact_author_email       cahill@gwu.edu
_publ_contact_author_fax         202-994-5873
_publ_contact_author_name        'Christopher L. Cahill'
_publ_contact_author_phone       202-994-6959
_publ_section_title
;
Toward Templated Metal-Organic Frameworks: Synthesis, Structures,
Thermal Properties, and Luminescence of Three Novel Lanthanide-Adipate
Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              258
_journal_page_last               266
_journal_paper_doi               10.1021/ic048755k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C18 H29.12 O14.6 Pr2'
_chemical_formula_weight         760.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.3547(7)
_cell_angle_beta                 106.1204(7)
_cell_angle_gamma                93.9593(5)
_cell_formula_units_Z            2
_cell_length_a                   8.67860(10)
_cell_length_b                   10.38310(10)
_cell_length_c                   13.6693(2)
_cell_measurement_reflns_used    5027
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      4.08
_cell_volume                     1150.11(2)
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD 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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8847
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.14
_exptl_absorpt_coefficient_mu    4.260
_exptl_absorpt_correction_T_max  0.9473
_exptl_absorpt_correction_T_min  0.5594
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    2.1821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.789
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_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0021P)^2^+3.3058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                4458
_reflns_number_total             5237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048755ksi20040906_100304_3.cif
_cod_data_source_block           cc2
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308379