Multiphoton excitation and energy transfer pathways in Mn<sup>2+</sup>-sulfonyl calixarene complexes.
Lecourt, Constance; Ledoux, Gilles; Suffren, Yan; Jeanneau, Erwann; Luneau, Dominique; Desroches, Cedric; Dalton transactions (Cambridge, England : 2003) 54 (2025) 17151–17161; doi:10.1039/d5dt02234g

data_7719792
_publ_section_title
;
 Multiphoton excitation and energy transfer pathways in
 Mn<sup>2+</sup>-sulfonyl calixarene complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17151
_journal_page_last               17161
_journal_paper_doi               10.1039/d5dt02234g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C72 H62 Mn2 N6 O16 S4'
_chemical_formula_sum            'C72 H64 Mn2 N6 O16 S4'
_chemical_formula_weight         1507.41
_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
_audit_creation_date             2019-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-03-11 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                66.945(3)
_cell_angle_beta                 88.638(2)
_cell_angle_gamma                85.133(2)
_cell_formula_units_Z            1
_cell_length_a                   11.5988(3)
_cell_length_b                   12.2057(4)
_cell_length_c                   14.5450(5)
_cell_measurement_reflns_used    8922
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.1240
_cell_measurement_theta_min      3.7070
_cell_volume                     1887.76(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9897
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -87.00 -35.00   1.00   10.00    --  -14.33-178.00-120.00   52
  2  \w    -20.00  25.00   1.00   10.00    --  -14.33 -99.00  30.00   45
  3  \w    -20.00  25.00   1.00   10.00    --  -14.33 -99.00 -60.00   45
  4  \w    -20.00  25.00   1.00   10.00    --  -14.33 -99.00-150.00   45
  5  \w     -2.00  86.00   1.00   10.00    --   16.83  38.00-150.00   88
  6  \w     35.00  89.00   1.00   10.00    --   16.83 178.00   0.00   54
  7  \w    -52.00  36.00   1.00   10.00    --   16.83 -38.00   0.00   88
  8  \w    -55.00  46.00   1.00   10.00    --   16.83 -19.00  30.00  101
  9  \w    -31.00  -6.00   1.00   10.00    --  -14.33  57.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0154552000
_diffrn_orient_matrix_UB_12      0.0624272000
_diffrn_orient_matrix_UB_13      -0.0196396000
_diffrn_orient_matrix_UB_21      0.0107497000
_diffrn_orient_matrix_UB_22      0.0027340000
_diffrn_orient_matrix_UB_23      -0.0490317000
_diffrn_orient_matrix_UB_31      -0.0584189000
_diffrn_orient_matrix_UB_32      -0.0105456000
_diffrn_orient_matrix_UB_33      -0.0044007000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24302
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.807
_diffrn_reflns_theta_min         3.307
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       needle
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.829
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         9041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0416P)^2^+0.9662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7303
_reflns_number_total             9041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02234g2.cif
_cod_data_source_block           acet_micro
_cod_depositor_comments
'Adding full bibliography for 7719790--7719792.cif.'
_cod_database_code               7719792
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C72 H64 Mn2 N6 O16 S4'
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C19(H19), C3(H3), C5(H5), C29(H29), C32(H32), C14(H14), C13(H13),
 C24(H24), C10(H10), C12(H12), C25(H25), C28(H28), C27(H27), C11(H11), C26(H26)
2.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C36(H36A,H36B,H36C), C33(H33A,H33B,H33C), C30(H30A,H30B,
 H30C), C34(H34A,H34B,H34C)
;
_shelx_res_checksum              62592
_shelx_hkl_checksum              13565
_shelx_fab_checksum              98772
_olex2_date_sample_data_collection 2019-06-11
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a nylon loop in perfluoroether oil'
_olex2_submission_original_sample_id acet_micro
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.386
_oxdiff_exptl_absorpt_empirical_full_min 0.823