{2,5-Bis[3-(<i>tert</i>-butylaminoxyl)phenyl]-1,1-dimethyl-3,4-diphenylsilole-κ<i>O</i>}bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)manganese(II)
Roques, Nans; Gerbier, Philippe; Imaz, Inhar; Guionneau, Philippe; Sutter, Jean-Pascal; Acta Crystallographica Section C 62 (2006) m386–m388; doi:10.1107/S0108270106020191

data_2015546
_publ_section_title
{2,5-Bis[3-(<i>tert</i>-butylaminoxyl)phenyl]-1,1-dimethyl-3,4-diphenylsilole-\k<i>O</i>}bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)manganese(II)
_journal_coeditor_code           FA3007
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m386
_journal_page_last               m388
_journal_paper_doi               10.1107/S0108270106020191
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn (C5 H F6 O2)2 (C38 H42 N2 O2 Si1)2]'
_chemical_formula_moiety         'C86 H86 F12 Mn N4 O8 Si2'
_chemical_formula_sum            'C86 H86 F12 Mn N4 O8 Si2'
_chemical_formula_weight         1642.7
_chemical_name_systematic
;
{2,5-Bis[3-(tert-butylaminoxyl)phenyl]-1,1-dimethyl-3,4-
diphenylsilole-\\kO}bis(1,1,1,5,5,5-hexafluoropentane-2,4-
dionato)manganese(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.000
_cell_angle_beta                 104.880(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   14.784(2)
_cell_length_b                   13.402(3)
_cell_length_c                   21.084(4)
_cell_measurement_reflns_used    247
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.3
_cell_measurement_theta_min      3.6
_cell_volume                     4037.4(13)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEP-3 ( Farrugia, 1997) and MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30037
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.9726
_exptl_absorpt_correction_T_min  0.9209
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Gaussian; Reference?)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             1710
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.356
_refine_ls_extinction_coef       0.00020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         8261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0686P)^2^+0.9718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                4786
_reflns_number_total             8261
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3007.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015546