Mn~3~(OAc)~6~·CH~3~CN: a porous dehydrated manganese(II) acetate
Fielden, John; Kögerler, Paul; Acta Crystallographica Section C 65 (2009) m224–m227; doi:10.1107/S0108270109014693

data_2017127
_publ_section_title
;
 Mn~3~(OAc)~6~&#x00B7;CH~3~CN: a porous dehydrated manganese(II)
 acetate
;
_journal_coeditor_code           EG3016
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m224
_journal_page_last               m227
_journal_paper_doi               10.1107/S0108270109014693
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn3 (C2 H3 O2)6] , C2 H3 N'
_chemical_formula_moiety         'C12 H18 Mn3 O12 , C2 H3 N'
_chemical_formula_sum            'C14 H21 Mn3 N O12'
_chemical_formula_weight         560.14
_chemical_name_systematic
;
poly[[hexa-\m~3~-acetato-trimanganese(II)] acetonitrile solvate]
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.788(2)
_cell_length_b                   12.702(2)
_cell_length_c                   15.784(3)
_cell_measurement_reflns_used    926
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.1658
_cell_measurement_theta_min      3.0387
_cell_volume                     2162.9(7)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART ? CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18714
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0293P)^2^+1.7643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                2307
_reflns_number_total             2763
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3016.cif
_cod_data_source_block           I
_cod_original_cell_volume        2163.0(7)
_cod_database_code               2017127
_cod_database_fobs_code          2017127