2D-Metal-organic coordination polymers of lanthanides (La(III), Pr(III) and Nd(III)) with redox-active dioxolene bridging ligand
Kharitonov, Alexandr; Trofimova, Olesya Yur'evna; Meshcheryakova, Irina N.; Fukin, Georgii K.; Khrizanforov, Mikhail; Budnikova, Yulia H.; Bogomyakov, Artem Stepanovich; Aysin, Rinat R.; Kovalenko, Konstantin A.; Piskunov, Alexandr Vladimirovich; CrystEngComm  (2020) –; doi:10.1039/D0CE00767F

data_7240766
_publ_section_title
;
 2D-Metal-organic coordination polymers of lanthanides (La(III), Pr(III)
 and Nd(III)) with redox-active dioxolene bridging ligand
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00767F
_journal_year                    2020
_chemical_formula_moiety         'C58 H90 N4 Nd2 O16'
_chemical_formula_sum            'C58 H90 N4 Nd2 O16'
_chemical_formula_weight         1387.81
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-05-22 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                79.711(3)
_cell_angle_beta                 69.400(3)
_cell_angle_gamma                84.672(3)
_cell_formula_units_Z            1
_cell_length_a                   10.8521(3)
_cell_length_b                   12.2651(4)
_cell_length_c                   13.0496(4)
_cell_measurement_reflns_used    7155
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.6400
_cell_measurement_theta_min      3.2840
_cell_volume                     1598.87(9)
_computing_cell_refinement       'CrysAlis Pro 1.171.38.46'
_computing_data_collection       'CrysAlis Pro 1.171.38.46'
_computing_data_reduction        'CrysAlis Pro 1.171.38.46'
_computing_structure_refinement  'SHELXL 2017/1'
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur EOS (CCD)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8204
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_min         2.919
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis Pro 1.171.38.46. Analytical numeric absorption correction using
a multifaceted crystal model based on expressions
derived by R.C. Clark & J.S. Reid. Empirical absorption correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       prism
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8204
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0275P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6883
_reflns_number_total             8204
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00767f3.cif
_cod_data_source_block           ndquin
_cod_database_code               7240766
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.661
_shelx_estimated_absorpt_t_max   0.878
_shelx_res_checksum              19760