Crystal structure of bis(1,3-bis{[(1<i>H</i>-pyrrol-2-yl)methylidene]amino-κ<i>N</i>}propan-2-olato-κ<i>O</i>)manganese(III) nitrate methanol monosolvate
Ahn, Seoung Hyun; Shin, Jong Won; Moon, Dohyun; Acta Crystallographica Section E 70 (2014) 210–212; doi:10.1107/S1600536814020406

data_2239987
_publ_section_title
;
 Crystal structure of
 bis(1,3-bis{[(1<i>H</i>-pyrrol-2-yl)methylidene]amino-\k<i>N</i>}propan-2-olato-\k<i>O</i>)manganese(III)
 nitrate methanol monosolvate
;
_journal_coeditor_code           IS5374
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              210
_journal_page_last               212
_journal_paper_doi               10.1107/S1600536814020406
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Mn (C13 H15 N4 O)2], N O3, C H4 O'
_chemical_formula_moiety         'C26 H30 Mn N8 O2 +, N O3 -, C H4 O'
_chemical_formula_sum            'C27 H34 Mn N9 O6'
_chemical_formula_weight         635.57
_chemical_name_systematic
'Bis(1,3-bis{[(1<i>H</i>-pyrrol-2-yl)methylidene]amino-\k<i>N</i>}propan-2-olato-\k<i>O</i>)manganese(III) nitrate methanol monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                76.05(3)
_cell_angle_beta                 82.51(3)
_cell_angle_gamma                61.22(3)
_cell_formula_units_Z            2
_cell_length_a                   10.516(2)
_cell_length_b                   10.887(2)
_cell_length_c                   14.981(3)
_cell_measurement_reflns_used    36688
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.55
_cell_measurement_theta_min      0.36
_cell_volume                     1458.7(7)
_computing_cell_refinement       '<i>HKL3000sm</i> (Otwinowski & Minor, 1997)'
_computing_data_collection
'<i>PAL ADSC Quantum-210 ADX Program</i> (Arvai & Nielsen,  1983)'
_computing_data_reduction        '<i>HKL3000sm</i> (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL2014/6 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.62998
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15140
_diffrn_reflns_theta_full        22.209
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.959
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(HKL3000 Scalepack; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       Needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.693
_refine_ls_extinction_coef       0.023(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1401P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2230
_reflns_number_gt                4716
_reflns_number_total             7679
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5374sup1.cf
_cod_data_source_block           I
_cod_database_code               2239987
_cod_database_fobs_code          2239987
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.993
_shelx_hkl_checksum              72805
_shelx_res_checksum              88302
_shelxl_version_number           2014/6