Novel Structures and Luminescence Properties of Lanthanide Coordination Polymers with a Novel Flexible Polycarboxylate Ligand§
Zhu, Qilong; Sheng, Tianlu; Fu, Ruibiao; Hu, Shengmin; Chen, Jianshan; Xiang, Shengchang; Shen, Chaojun; Wu, Xintao; Crystal Growth & Design 9 (2009) 5128–; doi:10.1021/cg900518s

data_4509620
_publ_section_title
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 Novel Structures and Luminescence Properties of Lanthanide Coordination
 Polymers with a Novel Flexible Polycarboxylate Ligand&#x00A7;
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5128
_journal_paper_doi               10.1021/cg900518s
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C15 H16 N6 O14 Yb2'
_chemical_formula_weight         850.21
_chemical_name_systematic
; 
 ? 
;
_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                62.333(14)
_cell_angle_beta                 87.39(2)
_cell_angle_gamma                77.24(2)
_cell_formula_units_Z            2
_cell_length_a                   9.249(5)
_cell_length_b                   11.311(5)
_cell_length_c                   12.162(6)
_cell_measurement_reflns_used    1095
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4487
_cell_measurement_theta_min      2.0634
_cell_volume                     1096.6(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8636
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    8.564
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5750
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.0700
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         3.171
_refine_diff_density_min         -2.824
_refine_diff_density_rms         0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4991
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+25.6292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                3647
_reflns_number_total             4991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900518ssup5.cif
_cod_data_source_block           platon
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1096.6(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509620