Self-assembly of lanthanide(iii) coordination polymers from a bifunctional 2-(pyridin-2-yl)-1H-imidazole-4,5-dicarboxylate ligand with the assistance of oxalate: syntheses, structures, luminescence, and magnetic properties
Zhang, Li-Yang; Lu, Li-Ping; Zhu, Miao-Li; Feng, Si-Si; CrystEngComm 19 (2017) 1953–; doi:10.1039/C7CE00149E

data_7227803
_publ_section_title
;
 Self-assembly of lanthanide(iii) coordination polymers from a
 bifunctional 2-(pyridin-2-yl)-1H-imidazole-4,5-dicarboxylate ligand with
 the assistance of oxalate: syntheses, structures, luminescence, and
 magnetic properties
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              1953
_journal_paper_doi               10.1039/C7CE00149E
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C11 H7 Ce N3 O7'
_chemical_formula_weight         433.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-02-28 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.55(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0860(14)
_cell_length_b                   19.480(4)
_cell_length_c                   8.6770(17)
_cell_measurement_reflns_used    7027
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.97
_cell_measurement_theta_min      2.38
_cell_volume                     1196.5(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  mar165
_diffrn_measurement_method       'oscillation mode'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4513
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.533
_diffrn_source                   'synchrotron, 3W1A at BSRF'
_exptl_absorpt_coefficient_mu    3.957
_exptl_absorpt_correction_T_max  0.4461
_exptl_absorpt_correction_T_min  0.3459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+0.1362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2268
_reflns_number_total             2447
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00149e2.cif
_cod_data_source_block           Z2-Ce-zb22-14R1
_cod_depositor_comments
'Adding full bibliography for 7227795--7227805.cif.'
_cod_database_code               7227803
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.338
_shelx_estimated_absorpt_t_max   0.438
_shelx_res_checksum              39954