Structural and magnetic studies of mononuclear lanthanide complexes derived from N-rich chiral Schiff bases.
Pilichos, E.; Font-Bardia, M; Escuer, A.; Mayans, J.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 1746–1753; doi:10.1039/d0dt04224b

data_7706233
_publ_section_title
;
 Structural and magnetic studies of mononuclear lanthanide complexes
 derived from N-rich chiral Schiff bases.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1746
_journal_page_last               1753
_journal_paper_doi               10.1039/d0dt04224b
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C19 H24 Ce N7 O10'
_chemical_formula_sum            'C19 H24 Ce N7 O10'
_chemical_formula_weight         650.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-08 deposited with the CCDC.	2020-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.896(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5057(6)
_cell_length_b                   15.5308(11)
_cell_length_c                   9.3697(7)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.65
_cell_measurement_theta_min      2.45
_cell_volume                     1211.16(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24066
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.647
_diffrn_reflns_theta_min         2.447
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.948
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       needle
_exptl_crystal_F_000             650
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/Diethylether'
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Flack x determined using 3014 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         7171
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0046P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0374
_refine_ls_wR_factor_ref         0.0395
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                6803
_reflns_number_total             7171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04224b2.cif
_cod_data_source_block           I06YB67_0m_c
_cod_depositor_comments
'Adding full bibliography for 7706233--7706235.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7706233
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              78303