Acetatoaqua{4,4',6,6'-tetra-<i>tert</i>-butyl-2,2'-[(2-pyridylmethyl)iminodimethylene]diphenolato}manganese(III) ethanol solvate
Chard, Elliott; Dawe, Louise N.; Kozak, Christopher M.; Acta Crystallographica Section E 66 (2010) m771–; doi:10.1107/S1600536810021288

data_2226628
_publ_section_title
;
 Acetatoaqua{4,4',6,6'-tetra-<i>tert</i>-butyl-2,2'-[(2-pyridylmethyl)iminodimethylene]diphenolato}manganese(III)
 ethanol solvate
;
_journal_coeditor_code           PV2284
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m771
_journal_paper_doi               10.1107/S1600536810021288
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Mn (C36 H50 N2 O2) (C2 H3 O2) (H2 O)], C2 H6 O'
_chemical_formula_moiety         'C38 H55 Mn N2 O5, C2 H6 O'
_chemical_formula_sum            'C40 H61 Mn N2 O6'
_chemical_formula_weight         720.87
_chemical_name_common            Compound1
_chemical_name_systematic
;
Acetatoaqua{4,4',6,6'-tetra-<i>tert</i>-butyl-2,2'-[(2-
pyridylmethyl)iminodimethylene]diphenolato}manganese(III) ethanol solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 118.798(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.505(3)
_cell_length_b                   10.8310(16)
_cell_length_c                   26.512(5)
_cell_measurement_reflns_used    15117
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.6497
_cell_measurement_theta_min      1.9850
_cell_volume                     4153.3(13)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'CrystalStructure (Rigaku/MSC, 2005)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            44205
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.9476
_exptl_absorpt_correction_T_min  0.9064
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 2000)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.501
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         8589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0690P)^2^+2.8924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                8248
_reflns_number_total             8589
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2284.cif
_cod_data_source_block           I
_cod_original_cell_volume        4153.2(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226628
_cod_database_fobs_code          2226628