Tuning the optical and magnetic properties of lanthanide single-ion magnets using nitro-functionalized trispyrazolylborate ligands.
Hossack, Christopher; Abdul, Folasade; Cahill, Christopher; Besson, Claire; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt01018j

data_7713035
_publ_section_title
;
 Tuning the optical and magnetic properties of lanthanide single-ion
 magnets using nitro-functionalized trispyrazolylborate ligands.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01018j
_journal_year                    2023
_chemical_formula_moiety         'C27 H27 B3 Ce N21 O6 [+ solvent]'
_chemical_formula_sum            'C27 H27 B3 Ce N21 O6'
_chemical_formula_weight         914.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     Dual-space/Direct
_audit_block_doi                 10.5517/ccdc.csd.cc2dr81h
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-15 deposited with the CCDC.	2023-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.759(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.400(8)
_cell_length_b                   13.801(3)
_cell_length_c                   29.778(10)
_cell_measurement_reflns_used    319
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.42
_cell_measurement_theta_min      3.484
_cell_volume                     8954(5)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest/Photon II'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            68665
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.027
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0229P)^2^+3.7912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7799
_reflns_number_total             9144
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01018j2.cif
_cod_data_source_block           Cmpd2
_cod_original_cell_volume        8954(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7713035
_shelx_shelxl_version_number     2018/3
_exptl_absorpt_special_details
;
 Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_shelx_res_checksum              48377
_shelx_fab_checksum              19778