3D lanthanide-coordination frameworks constructed by a ternary mixed-ligand: crystal structure, luminescence and luminescence sensing
Xu, Qi-Wei; Dong, Gaoyun; Cui, Ruifang; Li, Xia; CrystEngComm 22 (2020) 740–750; doi:10.1039/C9CE01779H

data_7239628
_publ_section_title
;
 3D lanthanide-coordination frameworks constructed by a ternary
 mixed-ligand: crystal structure, luminescence and luminescence sensing
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              740
_journal_page_last               750
_journal_paper_doi               10.1039/C9CE01779H
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C28 H16 Gd N2 O9'
_chemical_formula_weight         681.68
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-09-24 deposited with the CCDC.	2019-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.593(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4591(4)
_cell_length_b                   15.2111(6)
_cell_length_c                   18.4571(6)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.157
_cell_measurement_theta_min      3.164
_cell_volume                     2670.05(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_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  0.0948
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41392
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    2.541
_exptl_absorpt_correction_T_max  0.9682
_exptl_absorpt_correction_T_min  0.7862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.051
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6175
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+1.0840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                4987
_reflns_number_total             6175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce01779h2.cif
_cod_data_source_block           111_CCDC1
_cod_depositor_comments
;Adding full bibliography for 7239626--7239630.cif.

 Adding full bibliography for 7239626--7239630.cif.
;
_cod_original_cell_volume        2670.05(17)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7239628