Reversible high-temperature phase transition of a manganese(II) formate framework with imidazolium cations
Wang, Bi-Qin; Yan, Hai-Biao; Huang, Zheng-Qing; Zhang, Zhi; Acta Crystallographica Section C 69 (2013) 616–619; doi:10.1107/S0108270113012638

data_2018972
_publ_section_title
;
 Reversible high-temperature phase transition of a manganese(II) formate
 framework with imidazolium cations
;
_journal_coeditor_code           LG3108
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              616
_journal_page_last               619
_journal_paper_doi               10.1107/S0108270113012638
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C3 H5 N2) [Mn (C H O2)3]'
_chemical_formula_moiety         'C3 H5 N2 +, C3 H3 Mn1 O6 -'
_chemical_formula_sum            'C6 H8 Mn N2 O6'
_chemical_formula_weight         259.08
_chemical_name_systematic
;
Poly[1<i>H</i>-imidazol-3-ium [tri-\m~2~-formato-manganese(II)]]
;
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_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            2
_cell_length_a                   8.8324(12)
_cell_length_b                   8.8324(12)
_cell_length_c                   6.4406(13)
_cell_measurement_reflns_used    4770
_cell_measurement_temperature    453(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      3.16
_cell_volume                     502.44(14)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2000)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2000)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      453(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Rapid'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4803
_diffrn_reflns_theta_full        27.35
_diffrn_reflns_theta_max         27.35
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(RAPID-AUTO; Rigaku, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             262
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.332
_refine_ls_abs_structure_details 'Flack (1983), 247 Friedel pairs'
_refine_ls_abs_structure_Flack   0.3(2)
_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     66
_refine_ls_number_reflns         623
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0850P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                460
_reflns_number_total             623
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lg3108.cif
_cod_data_source_block           I_HT
_cod_original_formula_sum        'C6 H8 Mn1 N2 O6'
_cod_database_code               2018972
_cod_database_fobs_code          2018972