A mixed-valence diacetate-bridged Mn^II^‒Mn^III^ complex incorporating a bridging phenolate ligand
Bortoluzzi, Adailton J.; Neves, Ademir; Couto, Ricardo A. A.; Peralta, Rosely A.; Acta Crystallographica Section C 62 (2006) m27–m29; doi:10.1107/S0108270105039910

data_2014415
_publ_section_title
;
 A mixed-valence diacetate-bridged Mn^II^--Mn^III^ complex
 incorporating a bridging phenolate ligand
;
_journal_coeditor_code           TA1508
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m27
_journal_page_last               m29
_journal_paper_doi               10.1107/S0108270105039910
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Mn2 (C42 H49 N5 O2) (C2 H3 O2)2] (C24 H20 B)'
_chemical_formula_moiety         'C46 H55 Mn2 N5 O6 + , C24 H20 B -'
_chemical_formula_sum            'C70 H75 B Mn2 N5 O6'
_chemical_formula_weight         1203.04
_chemical_name_systematic
;
di-\m-acetato-\m-{2-[N,N-bis(2-pyridylmethyl)aminomethyl]-6-[N-(3,5-di-tert-
butyl-2-oxidobenzyl)-N-(2-pyridylmethylamino)amino]-4-
methylphenolato}dimanganese(II,III) tetraphenylborate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_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                90.00
_cell_angle_beta                 109.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.492(3)
_cell_length_b                   16.804(3)
_cell_length_c                   24.519(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.22
_cell_measurement_theta_min      9.85
_cell_volume                     6422(2)
_computing_cell_refinement       'SET4 in CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.1572
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11638
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'(North <i>et al.</i>,  1968) and PLATON (Spek, 2003)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2532
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         11223
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.2020
_refine_ls_R_factor_gt           0.0522
_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^)+(0.058P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                4980
_reflns_number_total             11223
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1508.cif
_cod_data_source_block           I
_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_H-M      'P 21/n'
_cod_database_code               2014415
_cod_database_fobs_code          2014415