Synthesis, Structures, and Luminescence Properties of Lanthanide Complexes with Structurally Related New Tetrapodal Ligands Featuring Salicylamide Pendant Arms
Xueqin Song; Xiaoyan Zhou; Weisheng Liu; Wei Dou; Jingxin Ma; Xiaoliang Tang; Jiangrong Zheng; Inorganic Chemistry 47 (2008) 11501–11513; doi:10.1021/ic8008267

data_4305897
_publ_section_title
;
Synthesis, Structures, and Luminescence Properties of Lanthanide Complexes
with Structurally Related New Tetrapodal Ligands Featuring Salicylamide
Pendant Arms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11501
_journal_page_last               11513
_journal_paper_doi               10.1021/ic8008267
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         Nd,C57H52N8O8,H2O,N3O9
_chemical_formula_sum            'C57 H54 N11 Nd O18'
_chemical_formula_weight         1325.35
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 115.266(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.886(7)
_cell_length_b                   16.491(4)
_cell_length_c                   27.004(6)
_cell_measurement_reflns_used    10424
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.649
_cell_measurement_theta_min      2.281
_cell_volume                     12841(5)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            32299
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.7243
_exptl_absorpt_correction_T_min  0.6918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5416
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.39
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         11179
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                7670
_reflns_number_total             11179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8008267_si_006.cif
_cod_data_source_block           060608c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        12842(5)
_cod_database_code               4305897