Synthesis and Characterization of Three Ytterbium Coordination Polymers Featuring Various Cationic Species and a Luminescence Study of a Terbium Analogue With Open Channels
You-Wen Lin; Bo-Ren Jian; Sin-Chiang Huang; Chin-Her Huang; Kuei-Fang Hsu; Inorganic Chemistry 49 (2010) 2316–2324; doi:10.1021/ic9021992

data_4315014
_publ_section_title
;
 Synthesis and Characterization of Three Ytterbium Coordination Polymers
 Featuring Various Cationic Species and a Luminescence Study of a Terbium
 Analogue With Open Channels
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2316
_journal_page_last               2324
_journal_paper_doi               10.1021/ic9021992
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         Na[Yb(OBA)2].0.4DMF.1.5H2O
_chemical_formula_sum            'C14 H8 Na0.5 O5 Yb0.5'
_chemical_formula_weight         354.22
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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            8
_cell_length_a                   26.6753(16)
_cell_length_b                   15.5727(16)
_cell_length_c                   7.1782(5)
_cell_measurement_reflns_used    5684
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.62
_cell_volume                     2981.9(4)
_computing_cell_refinement       'Bruker SMART APEX II'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SMART APEX II'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11433
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    3.202
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.83645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.385
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.227
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3762
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1254P)^2^+14.9936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                3480
_reflns_number_total             3762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9021992_si_002_3.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_database_code               4315014