Synthesis, crystal structures and photoluminescent properties of lanthanide supramolecular complexes with 4-oxo-1(4H)-quinolineacetate
Wang, Jun; Fan, Jun; Guo, LiangYu; Yin, Xia; Wang, ZhiHong; Zhang, WeiGuang; Journal of Solid State Chemistry 183 (2010) 575–583; doi:10.1016/j.jssc.2009.12.027

data_1563697
_publ_section_title
;
 Synthesis, crystal structures and photoluminescent properties of
 lanthanide supramolecular complexes with 4-oxo-1(4H)-quinolineacetate
;
_journal_issue                   3
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              575
_journal_page_last               583
_journal_paper_doi               10.1016/j.jssc.2009.12.027
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'C33 H24 Gd N3 O9, 2(H2 O)'
_chemical_formula_sum            'C33 H28 Gd N3 O11'
_chemical_formula_weight         799.83
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                67.53(2)
_cell_angle_beta                 82.10(2)
_cell_angle_gamma                77.83(3)
_cell_formula_units_Z            2
_cell_length_a                   10.247(2)
_cell_length_b                   11.672(2)
_cell_length_c                   14.180(3)
_cell_measurement_reflns_used    6906
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      1.92
_cell_volume                     1529.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX-II (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-XP (Bruker, 2004)'
_computing_publication_material  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 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD area detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16334
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    2.239
_exptl_absorpt_correction_T_max  0.7300
_exptl_absorpt_correction_T_min  0.6270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                5326
_reflns_number_total             5591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-575.cif
_cod_data_source_block           wj081103daf
_cod_original_cell_volume        1529.0(5)
_cod_database_code               1563697