[Mn(salphen)(EtOH)~2~](BPh~4~) [salphenH~2~ = <i>N</i>,<i>N</i>'-bis(salicylidene)-1,2-diaminobenzene], a further example of a photosynthetic model compound forming dimers linked by hydrogen and π bonds
McAuliffe, C.A.; Nabhan, A.; Pritchard, R.G.; Watkinson, M.; Bermejo, M.; Sousa, A.; Acta Crystallographica Section C 50 (1994) 1676–1678; doi:10.1107/S0108270194003379

data_2010211
_publ_section_title
;
 [Mn(salphen)(EtOH)~2~](BPh~4~) [salphenH~2~ =
 <i>N</i>,<i>N</i>'-bis(salicylidene)-1,2-diaminobenzene], a further
 example of a photosynthetic model compound forming dimers linked by
 hydrogen and \p bonds
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1676
_journal_page_last               1678
_journal_paper_doi               10.1107/S0108270194003379
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C24 H26 Mn1 N2 O4 1+ , C24 H20 B1 1-'
_chemical_formula_sum            'C48 H48 B Mn N2 O4'
_chemical_formula_weight         782.67
_chemical_name_systematic
;
[N,N'-o-phenylenebis(salicylideneaminato)]bis(ethanol)manganese(III)
tetraphenylborate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 106.62(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   11.967(9)
_cell_length_b                   18.125(9)
_cell_length_c                   19.502(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296
_cell_measurement_theta_max      18.43
_cell_measurement_theta_min      12.64
_cell_volume                     4053(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1985)
;
_computing_data_reduction
'PROCESS TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson 1976)'
_computing_publication_material
'FINISH TEXSAN. Literature survey: CSSR (1984)'
_computing_structure_refinement  'LS TEXSAN'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6269
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        -1.50
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.3565
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1648.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.39434
_refine_diff_density_min         -0.31985
_refine_ls_extinction_coef       0.50229E-7
_refine_ls_extinction_method
'Zachariasen (1963) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.512
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         1423
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0697
_refine_ls_shift/esd_max         0.0279
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0669
_reflns_number_observed          1423
_reflns_number_total             5891
_reflns_observed_criterion       'I > 2.5\s(I)'
_cod_data_source_file            li1115.cif
_cod_data_source_block           AMEEREX
_cod_original_cell_volume        4053(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C48 H48 B1 N2 O4 Mn1'
_cod_database_code               2010211