Syntheses, crystal structures and luminescence properties of lanthanide-based coordination polymers constructed from a functionalized terpyridyl carboxylate ligand
Xu, Bing; Cheng, Yue; Hu, Huai-Ming; Bai, Chao; Wang, Xiaofang; Yang, Meng-Lin; Xue, Ganglin; CrystEngComm 18 (2016) 4613–; doi:10.1039/C6CE00681G

data_7225060
_publ_section_title
;
 Syntheses, crystal structures and luminescence properties of
 lanthanide-based coordination polymers constructed from a functionalized
 terpyridyl carboxylate ligand
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4613
_journal_paper_doi               10.1039/C6CE00681G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C60 H40 Gd2 N6 O14'
_chemical_formula_weight         1383.48
_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
_audit_update_record
;
2016-01-04 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                69.373(2)
_cell_angle_beta                 73.559(2)
_cell_angle_gamma                82.771(2)
_cell_formula_units_Z            1
_cell_length_a                   8.6566(11)
_cell_length_b                   11.3992(15)
_cell_length_c                   14.6846(18)
_cell_measurement_reflns_used    3676
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.45
_cell_volume                     1300.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6380
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    2.606
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4489
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0073P)^2^+2.5461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                4186
_reflns_number_total             4489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00681g2.cif
_cod_data_source_block           nw1894_0m
_cod_depositor_comments
'Adding full bibliography for 7225046--7225061.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7225060