<i>catena</i>-Poly[[manganese(III)-bis{μ-2-[(2-hydroxyethyl)iminomethyl]-6-methoxyphenolato-κ^3^<i>O</i>^1^,<i>N</i>:<i>O</i>^2^;κ^3^<i>O</i>^2^:<i>N</i>,<i>O</i>^1^}] iodide]
Petrusenko, Svitlana R.; Stetsyuk, Oleg M.; Omelchenko, Irina V.; Acta Crystallographica Section E 69 (2013) m326–m327; doi:10.1107/S1600536813012695

data_2237853
_publ_section_title
;
 <i>catena</i>-Poly[[manganese(III)-bis{\m-2-[(2-hydroxyethyl)iminomethyl]-6-methoxyphenolato-\k^3^<i>O</i>^1^,<i>N</i>:<i>O</i>^2^;\k^3^<i>O</i>^2^:<i>N</i>,<i>O</i>^1^}]
 iodide]
;
_journal_coeditor_code           HB7060
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m326
_journal_page_last               m327
_journal_paper_doi               10.1107/S1600536813012695
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mn (C10 H12 N1 O3)2] I'
_chemical_formula_moiety         'C20 H24 Mn N2 O6 +, I -'
_chemical_formula_sum            'C20 H24 I Mn N2 O6'
_chemical_formula_weight         570.25
_chemical_name_systematic
'<i>catena</i>-Poly[[manganese(III)-bis{\m-2-[(2-hydroxyethyl)iminomethyl]-6-methoxyphenolato-\k^3^<i>O</i>^1^,<i>N</i>:<i>O</i>^2^;\k^3^<i>O</i>^2^:<i>N</i>,<i>O</i>^1^}] iodide]'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.880(2)
_cell_length_b                   5.8979(10)
_cell_length_c                   20.916(2)
_cell_measurement_reflns_used    861
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.27
_cell_measurement_theta_min      2.90
_cell_volume                     2329.0(5)
_computing_cell_refinement       'CrysAlis RED (Agilent, 2011)'
_computing_data_collection       'CrysAlis CCD (Agilent, 2011)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_sigmaI/netI    0.1505
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7841
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.45
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  0.6990
_exptl_absorpt_correction_T_min  0.5126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.657
_refine_ls_abs_structure_details 'Flack (1983), 1276 Friedel pairs'
_refine_ls_abs_structure_Flack   0.59(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4752
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1895
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1731
_reflns_number_gt                2094
_reflns_number_total             4752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7060.cif
_cod_data_source_block           I
_cod_original_cell_volume        2329.1(5)
_cod_database_code               2237853
_cod_database_fobs_code          2237853