Mononuclear manganese(iii) complexes with reduced imino nitroxide radicals by single-electron transfer and intermolecular hydrogen bonds as an intramolecular structural driving force.
Lecourt, Constance; Madanamoothoo, Warren; Ferreol, Vivian; Bélanger-Desmarais, Nicolas; Khrouz, Lhoussain; Tommasino, Jean-Bernard; Reber, Christian; Desroches, Cédric; Luneau, Dominique; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13378–13387; doi:10.1039/c9dt02158b

data_7700721
_publ_section_title
;
 Mononuclear manganese(iii) complexes with reduced imino nitroxide
 radicals by single-electron transfer and intermolecular hydrogen bonds as
 an intramolecular structural driving force.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13378
_journal_page_last               13387
_journal_paper_doi               10.1039/c9dt02158b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C22 H38 F6 Mn N8 O4 P'
_chemical_formula_weight         678.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-06-17T17:03:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-06-19 deposited with the CCDC.    2019-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                74.747(6)
_cell_angle_beta                 78.582(5)
_cell_angle_gamma                80.791(5)
_cell_formula_units_Z            1
_cell_length_a                   7.3061(4)
_cell_length_b                   8.0232(5)
_cell_length_c                   13.6520(11)
_cell_measurement_reflns_used    3338
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.813
_cell_measurement_theta_min      3.351
_cell_volume                     751.84(9)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    ' SIR2014 (Burla et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2634
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6674
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.376
_diffrn_reflns_theta_min         2.863
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.88031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       needle
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.2854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                2965
_reflns_number_total             3519
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02158b2.cif
_cod_data_source_block           vf16_2
_cod_depositor_comments
'Adding full bibliography for 7700721--7700722.cif.'
_cod_database_code               7700721