Bis[μ~3~-1,8-bis(triisopropylsilylamido)naphthalene]bis(tetrahydrofuran)di-μ~3~-oxido-dimanganese(III)disodium
Blake, Alexander J.; Harris, Naomi A.; Kays, Deborah L.; Lewis, William; Moxey, Graeme J.; Acta Crystallographica Section C 66 (2010) m204–m206; doi:10.1107/S010827011002442X

data_2017748
_publ_section_title
;
 Bis[\m~3~-1,8-bis(triisopropylsilylamido)naphthalene]bis(tetrahydrofuran)di-\m~3~-oxido-dimanganese(III)disodium
;
_journal_coeditor_code           GA3151
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m204
_journal_page_last               m206
_journal_paper_doi               10.1107/S010827011002442X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Na2 Mn2 (C32 H56 N2 O Si2)2 O2]'
_chemical_formula_moiety         'C64 H112 Mn2 N4 Na2 O4 Si4'
_chemical_formula_sum            'C64 H112 Mn2 N4 Na2 O4 Si4'
_chemical_formula_weight         1269.80
_chemical_name_systematic
;
Bis[\m~3~-1,8-bis(triisopropylsilylamido)naphthalene]bis(tetrahydrofuran)di-
\m~3~-oxido-dimanganese(III)disodium
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.209(2)
_cell_length_b                   17.6946(15)
_cell_length_c                   15.5541(13)
_cell_measurement_reflns_used    7869
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.30
_cell_volume                     6938.1(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART  (Bruker, 2001)'
_computing_data_reduction
;
SAINT (Bruker, 2002) and SHELXTL (Sheldrick, 2008)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
publCIF (Westrip, 2010) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34383
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.21
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6173
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.21
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0672
_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^)+(0.061P)^2^+9.211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.149
_refine_ls_wR_factor_ref         0.155
_reflns_number_gt                5327
_reflns_number_total             6173
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3151.cif
_cod_data_source_block           I
_cod_original_cell_volume        6938.0(10)
_cod_database_code               2017748
_cod_database_fobs_code          2017748