One-dimensional lanthanide coordination polymers supported by pentadentate Schiff-base and diphenyl phosphate ligands: single molecule magnet behavior and photoluminescence
Peng, Guo; Chen, Yue; Li, Bo; New Journal of Chemistry 44 (2020) 7270–7276; doi:10.1039/D0NJ00533A

data_7059440
_publ_section_title
;
 One-dimensional lanthanide coordination polymers supported by
 pentadentate Schiff-base and diphenyl phosphate ligands: single molecule
 magnet behavior and photoluminescence
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7270
_journal_page_last               7276
_journal_paper_doi               10.1039/D0NJ00533A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety
'C83 H76 Er2 N10 O17 P3, 2(Cl O4), N O3, 3(C H4 O)'
_chemical_formula_sum            'C86 H88 Cl2 Er2 N11 O31 P3'
_chemical_formula_weight         2270.00
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-26 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.940(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0197(5)
_cell_length_b                   25.3950(11)
_cell_length_c                   28.8323(13)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.87
_cell_volume                     9389.9(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_av_unetI/netI     0.1160
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            51031
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.923
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.970
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       sheet
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.017
_refine_diff_density_min         -2.998
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1316
_refine_ls_number_reflns         16251
_refine_ls_number_restraints     1129
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0847
_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^)+(0.0988P)^2^+4.8772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.2098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11040
_reflns_number_total             16251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00533a2.cif
_cod_data_source_block           3
_cod_depositor_comments
;Adding full bibliography for 7059437--7059440.cif.

 Adding full bibliography for 7059437--7059440.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059440
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.718
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              92892