Bis{μ-4,4'-dimethoxy-2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenolato}bis({4,4'-dimethoxy-2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenol}manganese(III)) bis(hexafluoridophosphate)
Habibi, Mohammad Hossein; Askari, Elham; Mokhtari, Reza; Montazerozohori, Morteza; Suzuki, Takayoshi; Acta Crystallographica Section E 65 (2009) m1004–m1005; doi:10.1107/S1600536809028591

data_2222659
_publ_section_title
;Bis{\m-4,4'-dimethoxy-2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenolato}bis({4,4'-dimethoxy-2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenol}manganese(III))
 bis(hexafluoridophosphate)
;
_journal_coeditor_code           DN2461
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1004
_journal_page_last               m1005
_journal_paper_doi               10.1107/S1600536809028591
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Mn2 (C19 H20 N2 O4)2 (C19 H22 N2 O4)2] (P F6)2'
_chemical_formula_moiety         'C76 H80 Mn2 N8 O16 2+, 2(F6 P -)'
_chemical_formula_sum            'C76 H80 F12 Mn2 N8 O16 P2'
_chemical_formula_weight         1761.30
_chemical_name_systematic
;Bis{\m-4,4'-dimethoxy-2,2'-[propane-1,2-
diylbis(nitrilomethylidyne)]diphenolato}bis({4,4'-dimethoxy-2,2'-[propane-1,2-
diylbis(nitrilomethylidyne)]diphenol}manganese(III))
bis(hexafluoridophosphate)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.4760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2754(5)
_cell_length_b                   22.6580(10)
_cell_length_c                   14.0774(5)
_cell_measurement_reflns_used    36538
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     3940.4(3)
_computing_cell_refinement       'SHELXS97 (Sheldrick, 2008)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            60946
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.9641
_exptl_absorpt_correction_T_min  0.8896
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            dark_purple
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.619
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         8971
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1176P)^2^+2.1813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2191
_reflns_number_gt                5923
_reflns_number_total             8971
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2461.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222659
_cod_database_fobs_code          2222659