Coordination-triggered redox activity of early and late lanthanide calix[4]arene complexes.
Jiao, Yushu; Sanz, Sergio; Koláčná, Lucie; van Leusen, Jan; Izarova, Natalya V.; Sarwar, Sidra; Ludvík, Jiří; Kögerler, Paul; Dalton transactions (Cambridge, England : 2003) 53 (2024) 4930–4936; doi:10.1039/d3dt03828a

data_7715235
_publ_section_title
;
 Coordination-triggered redox activity of early and late lanthanide
 calix[4]arene complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4930
_journal_page_last               4936
_journal_paper_doi               10.1039/d3dt03828a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C83 H144 Cl2 Mo5 N3 Nd O22'
_chemical_formula_weight         2230.84
_chemical_name_systematic        (N(nBu)4)2[NdIIIL{Mo5O13(OMe)4(NO)}]
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-05 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.49(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   67.598(14)
_cell_length_b                   12.541(3)
_cell_length_c                   23.425(5)
_cell_measurement_reflns_used    22178
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      1.81
_cell_volume                     19311(8)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Diamond 4'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       80
_diffrn_reflns_limit_h_min       -78
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            87889
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.278
_diffrn_source                   'Genix Mo'
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.7013
_exptl_absorpt_correction_T_min  0.4109
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian 
integration. 
Afterwards scaling of reflection intensities was 
performed within STOE LANA. 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             9144
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.712
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         16875
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0800P)^2^+149.1847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13308
_reflns_number_total             16875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03828a2.cif
_cod_data_source_block           ndmo_a
_cod_depositor_comments
'Adding full bibliography for 7715231--7715236.cif.'
_cod_original_cell_volume        19311(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7715235
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.622
_shelx_estimated_absorpt_t_max   0.883
_shelx_res_checksum              83650