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_4305900
_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_sum            'C76 H65.33 Er1.33 N14.67 O25.33'
_chemical_formula_weight         1812.44
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.1440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            3
_cell_length_a                   18.4100(3)
_cell_length_b                   14.8252(2)
_cell_length_c                   24.2554(4)
_cell_measurement_reflns_used    7529
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.33
_cell_measurement_theta_min      2.33
_cell_volume                     6535.95(18)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33891
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         11675
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0510P)^2^+0.6983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                8475
_reflns_number_total             11675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8008267_si_009.cif
_cod_data_source_block           p21n
_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        6535.94(18)
_cod_database_code               4305900