Challenges in assignment of orbital populations in a high spin manganese(iii) complex.
Fitzpatrick, A. J.; Stepanovic, S.; Müller-Bunz, H; Gruden-Pavlović, M A; García-Fernández, P; Morgan, G. G.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6702–6708; doi:10.1039/c5dt03914b

data_7038719
_publ_section_title
;
 Challenges in assignment of orbital populations in a high spin
 manganese(iii) complex.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6702
_journal_page_last               6708
_journal_paper_doi               10.1039/c5dt03914b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C24 H30 F2 Mn N4 O2, F6 Sb'
_chemical_formula_sum            'C24 H30 F8 Mn N4 O2 Sb'
_chemical_formula_weight         735.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-10 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.193(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.4731(3)
_cell_length_b                   10.7771(1)
_cell_length_c                   19.8816(2)
_cell_measurement_reflns_used    45202
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.7860
_cell_measurement_theta_min      3.1550
_cell_volume                     5357.00(10)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            80553
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         33.04
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2928
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.4484
_exptl_crystal_size_mid          0.4408
_exptl_crystal_size_min          0.3554
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.00034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         9597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+4.9899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                8981
_reflns_number_total             9597
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5dt03914b2.cif
_cod_data_source_block           mor886(3)
_cod_depositor_comments
'Adding full bibliography for 7038716--7038719.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7038719