Structures of substituted pyridine <i>N</i>-oxide with manganese(II) acetate
Lynch, Will; Lynch, Genevieve; Sheriff, Kirk; Padgett, Clifford; Acta Crystallographica Section E 74 (2018) 1405–1410; doi:10.1107/S205698901801232X

data_2242633
_publ_section_title
;
 Structures of substituted pyridine <i>N</i>-oxide with manganese(II)
 acetate
;
_journal_coeditor_code           ZL2728
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1405
_journal_page_last               1410
_journal_paper_doi               10.1107/S205698901801232X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Mn (C2 H3 O2)2 (C6 H7 N O)], H2 O'
_chemical_formula_moiety         '[Mn(4MePNO)~2~(OAc)~4~(H~2~O)]n, (H~2~O)n'
_chemical_formula_sum            'C10 H15 Mn N O6'
_chemical_formula_weight         300.17
_chemical_name_systematic
;
<i>catena</i>-Poly[[manganese(II)-di-\m~2~-acetato-\m-(4-methylpyridine
<i>N</i>-oxide)] monohydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.500(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.100(3)
_cell_length_b                   7.334(3)
_cell_length_c                   15.9808(4)
_cell_measurement_reflns_used    2982
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     1292.6(6)
_computing_molecular_graphics
;
<i>OLEX2</i>  (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i>  (Dolomanov <i>et al.</i>,  2009)
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ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
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ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13236
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.126
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.403
_refine_ls_extinction_coef       0.0042(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/1 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2957
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+1.0998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                2224
_reflns_number_total             2957
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2728sup1.cif
_cod_data_source_block           III
_cod_database_code               2242633
_shelx_estimated_absorpt_t_min   0.819
_shelx_estimated_absorpt_t_max   0.950
_shelx_hkl_checksum              74215
_shelx_res_checksum              91038
_cod_database_fobs_code 2242633