New series of mononuclear β-diketonate cerium(III) field induced single-molecule magnets.
Tubau, Ànnia; Gómez-Coca, Silvia; Speed, Saskia; Font-Bardía, Mercè; Vicente, Ramon; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9387–9405; doi:10.1039/d4dt00848k

data_7716000
_publ_section_title
;
 New series of mononuclear &#x3b2;-diketonate cerium(III) field induced
 single-molecule magnets.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9387
_journal_page_last               9405
_journal_paper_doi               10.1039/d4dt00848k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C40 H26 Ce F9 N2 O6'
_chemical_formula_sum            'C40 H26 Ce F9 N2 O6'
_chemical_formula_weight         941.75
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2fxrvz
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-10 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   15.0009(12)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.65
_cell_volume                     3757.7(5)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         30.518
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_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
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_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0118P)^2^+3.5771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9680
_reflns_number_total             11442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00848k2.cif
_cod_data_source_block           I95XB159A_0m_a
_cod_depositor_comments
'Adding full bibliography for 7715994--7716000.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716000
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_shelx_res_checksum              57410