Near-infrared luminescence and magnetic properties of dinuclear rare earth complexes modulated by β-diketone co-ligands
Li, Ling; Gou, Jian; Wu, Dong-Fang; Wang, Yun-Juan; Duan, Yao-Yao; Chen, Huan-Huan; Gao, Hong-Ling; Cui, Jian-Zhong; New Journal of Chemistry 44 (2020) 3912–3921; doi:10.1039/D0NJ00164C

data_7059250
_publ_section_title
;
 Near-infrared luminescence and magnetic properties of dinuclear rare
 earth complexes modulated by \b-diketone co-ligands
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3912
_journal_page_last               3921
_journal_paper_doi               10.1039/D0NJ00164C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C51 H66 Er2 N6 O15'
_chemical_formula_weight         1337.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-22 deposited with the CCDC.	2020-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                76.68(3)
_cell_angle_beta                 68.59(3)
_cell_angle_gamma                78.05(3)
_cell_formula_units_Z            2
_cell_length_a                   13.615(3)
_cell_length_b                   13.616(3)
_cell_length_c                   17.183(3)
_cell_measurement_reflns_used    8599
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8944
_cell_measurement_theta_min      1.6216
_cell_volume                     2859.1(12)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_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      113(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27690
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         1.292
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.982
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.351
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         10073
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+0.4153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8761
_reflns_number_total             10073
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00164c2.cif
_cod_data_source_block           R20181218E1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059248--7059254.cif.

 Adding full bibliography for 7059248--7059254.cif.
;
_cod_original_cell_volume        2859.3(12)
_cod_database_code               7059250
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.587
_shelx_estimated_absorpt_t_max   0.716
_shelx_res_checksum              37870