A candidate for a single-chain magnet: [Mn~3~(OAc)~6~(py)~2~(H~2~O)~2~]~<i>n~</i> (OAc is acetate and py is pyridine)
Caballero-Jiménez, Judith; Reyes Ortega, Yasmi; Bernès, Sylvain; Escudero, Roberto; Acta Crystallographica Section C 70 (2014) –; doi:10.1107/S2053229614015137

data_2019614
_publ_section_title
;
 A candidate for a single-chain magnet:
 [Mn~3~(OAc)~6~(py)~2~(H~2~O)~2~]~<i>n~</i> (OAc is acetate and py is
 pyridine)
;
_journal_coeditor_code           YP3067
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614015137
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Mn3 (C2 H3 O2)6 (C6 H5 N)2 (H2 O)2]'
_chemical_formula_moiety         'C22 H32 Mn3 N2 O14'
_chemical_formula_sum            'C22 H32 Mn3 N2 O14'
_chemical_formula_weight         713.31
_chemical_melting_point          493
_chemical_name_systematic
<i>catena</i>-Poly[di-\m~3~-acetato-\k^6^<i>O</i>:<i>O</i>:<i>O</i>'-tetra-\m~2~-acetato-\k^4^<i>O</i>:<i>O</i>;\k^4^<i>O</i>:<i>O</i>'-diaquabis(pyridine-\k<i>N</i>)trimanganese(II)]
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL2013
_cell_angle_alpha                83.1600(10)
_cell_angle_beta                 81.9940(10)
_cell_angle_gamma                77.4230(10)
_cell_formula_units_Z            1
_cell_length_a                   8.1153(2)
_cell_length_b                   9.0404(2)
_cell_length_c                   10.0759(2)
_cell_measurement_reflns_used    9432
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.32
_cell_volume                     711.43(3)
_computing_cell_refinement       'APEX2 (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'XPREP (Bruker, 2009)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0121
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11780
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_min         2.318
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  0.8518
_exptl_absorpt_correction_T_min  0.8196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       block
_exptl_crystal_F_000             365
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0196
_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^)+(0.0310P)^2^+0.2663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                3269
_reflns_number_total             3514
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3067sup1.cif
_cod_data_source_block           I
_cod_database_code               2019614
_cod_database_fobs_code          2019614
_shelx_estimated_absorpt_t_min   0.820
_shelx_estimated_absorpt_t_max   0.852
_shelx_hkl_checksum              18185
_shelx_res_checksum              41615
_shelxl_version_number           2.013