Diverse lanthanide coordination polymers tuned by the flexibility of ligands and the lanthanide contraction effect: syntheses, structures and luminescence.
Zhou, Xiaoyan; Guo, Yanling; Shi, Zhaohua; Song, Xueqin; Tang, Xiaoliang; Hu, Xiong; Zhu, Zhentong; Li, Pengxuan; Liu, Weisheng; Dalton transactions (Cambridge, England : 2003) 41 (2012) 1765–1775; doi:10.1039/c1dt10931f

data_7017523
_publ_section_title
;
 Diverse lanthanide coordination polymers tuned by the flexibility of
 ligands and the lanthanide contraction effect: syntheses, structures and
 luminescence.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1765
_journal_page_last               1775
_journal_paper_doi               10.1039/c1dt10931f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C51 H54 N6 O18 Tb'
_chemical_formula_weight         1197.94
_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                78.616(3)
_cell_angle_beta                 87.019(3)
_cell_angle_gamma                76.896(3)
_cell_formula_units_Z            2
_cell_length_a                   11.4447(7)
_cell_length_b                   15.9902(11)
_cell_length_c                   17.5724(12)
_cell_measurement_reflns_used    6609
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.17
_cell_measurement_theta_min      2.48
_cell_volume                     3070.4(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16705
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1354
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
C101 0.058 0.089 0.189 ! 2.98 eA-3
C102 0.031 0.482 0.009 ! 2.55 eA-3
C103 0.985 0.949 0.904 ! 2.35 eA-3
C104 1.000 0.907 0.941 ! 2.21 eA-3
C105 0.018 0.902 0.868 ! 2.03 eA-3
C106 0.989 0.076 0.161 ! 1.99 eA-3
C107 0.881 0.091 0.206 ! 1.84 eA-3
C108 0.030 0.175 0.283 ! 1.81 eA-3
C109 0.112 0.915 0.761 ! 1.75 eA-3
C110 0.016 0.372 0.050 ! 1.67 eA-3
C111 0.018 0.787 0.731 ! 1.50 eA-3
C112 1.001 0.119 0.283 ! 1.44 eA-3
C113 0.897 0.470 0.988 ! 0.79 eA-3
Q114 0.301 0.260 0.749 ! 0.73 eA-3
Q115 0.655 0.669 0.304 ! 0.67 eA-3
Q116 0.705 0.672 0.235 ! 0.59 eA-3
Q117 0.401 0.252 0.745 ! 0.59 eA-3
Q118 0.361 0.302 0.727 ! 0.58 eA-3
Q119 0.563 0.519 0.891 ! 0.57 eA-3
Q120 0.982 0.094 0.755 ! 0.53 eA-3
;
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         11282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                9338
_reflns_number_total             11282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10931f.txt
_cod_data_source_block           compound11
_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.

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017523