Near-infrared emitting ytterbium metal-organic frameworks with tunable excitation properties.
White, Kiley A; Chengelis, Demetra A; Zeller, Matthias; Geib, Steven J; Szakos, Jessica; Petoud, Stéphane; Rosi, Nathaniel L; Chemical communications (Cambridge, England) 34 (2009) 4506–4508; doi:10.1039/b909658b

data_7104653
_publ_section_title
;
 Near-infrared emitting ytterbium metal-organic frameworks with tunable
 excitation properties.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4506
_journal_page_last               4508
_journal_paper_doi               10.1039/b909658b
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C39 H30 O10 Yb'
_chemical_formula_weight         831.67
_chemical_name_common            Yb-PVDC-1
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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            32
_cell_length_a                   16.247(6)
_cell_length_b                   48.939(19)
_cell_length_c                   80.84(3)
_cell_measurement_reflns_used    2950
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      13.85
_cell_measurement_theta_min      3.54
_cell_volume                     64280(43)
_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      253(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1522
_diffrn_reflns_av_sigmaI/netI    0.1168
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       87
_diffrn_reflns_limit_l_min       -89
_diffrn_reflns_number            95070
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         3.54
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.7883
_exptl_absorpt_correction_T_min  0.7021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Sadabs'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13248
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         11506
_refine_ls_number_restraints     455
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                4841
_reflns_number_total             11506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909658b.txt
_cod_data_source_block           Yb-PVDC-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7104653