The cocrystal {4,4'-dimethoxy-2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenolato}methanol(pyridine)manganese(III) hexafluoridophosphate‒{4,4'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}methanol(pyridine)manganese(III) hexafluoridophosphate (1/1)
Mohammad Hossein Habibi; Elham Askari; Suchada Chantrapromma; Hoong-Kun Fun; Acta Crystallographica Section E 63 (2007) m2905–m2906; doi:10.1107/S1600536807053883

data_2216770
_publ_section_title
;The cocrystal
 {4,4'-dimethoxy-2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenolato}methanol(pyridine)manganese(III)
 hexafluoridophosphate--{4,4'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}methanol(pyridine)manganese(III)
 hexafluoridophosphate (1/1)
;
_journal_coeditor_code           SJ2395
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2905
_journal_page_last               m2906
_journal_paper_doi               10.1107/S1600536807053883
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
;
[Mn (C19 H20 N2 O2) (C5 H5 N) (C H4 O)] P F6 ,
[Mn (C18 H18 N2 O2) (C5 H5 N) (C H4 O)] P F6
;
_chemical_formula_moiety
;
[Mn (C19 H20 N2 O2) (C5 H5 N) (C H4 O)] P F6 ,
[Mn (C18 H18 N2 O2) (C5 H5 N) (C H4 O)] P F6
;
_chemical_formula_sum            'C49 H56 F12 Mn2 N6 O10 P2'
_chemical_formula_weight         1288.82
_chemical_name_systematic
'{4,4'-dimethoxy-2,2'-[propane-1,2-diylbis(nitrilomethylidyne)]diphenolato}methanol(pyridine)manganese(III) hexafluorophosphate--{4,4'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}methanol(pyridine)manganese(III) hexafluorophosphate (1/1)'
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.9880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.4332(6)
_cell_length_b                   16.3878(4)
_cell_length_c                   14.2963(4)
_cell_measurement_reflns_used    7977
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.74
_cell_volume                     5476.8(2)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material
;
SHELXTL (Sheldrick, 1998) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43484
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.8706
_exptl_absorpt_correction_T_min  0.7161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.400
_refine_diff_density_min         -0.622
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0685P)^2^+11.1129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                6665
_reflns_number_total             7977
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2395.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216770
_cod_database_fobs_code          2216770