Perovskite Metal Formate Framework of [NH2-CH(+)-NH2]Mn(HCOO)3]: Phase Transition, Magnetic, Dielectric, and Phonon Properties.
Mączka, Mirosław; Ciupa, Aneta; Gągor, Anna; Sieradzki, Adam; Pikul, Adam; Macalik, Bogusław; Drozd, Marek; Inorganic chemistry 53 (2014) 5260–5268; doi:10.1021/ic500479e

data_4338266
_publ_section_title
;
 Perovskite Metal Formate Framework of [NH2-CH(+)-NH2]Mn(HCOO)3]: Phase
 Transition, Magnetic, Dielectric, and Phonon Properties.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5260
_journal_page_last               5268
_journal_paper_doi               10.1021/ic500479e
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C24 H48 Mn6 N12 O36'
_chemical_formula_weight         1410.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   8.8776(2)
_cell_length_b                   8.8776(2)
_cell_length_c                   19.5912(8)
_cell_measurement_temperature    355(2)
_cell_volume                     1337.16(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      355(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0118
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4275
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         4.59
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.042
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.801
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0196
_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^)+(0.0606P)^2^+0.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                326
_reflns_number_total             365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500479e_si_002.cif
_cod_data_source_block           355
_cod_depositor_comments
'Adding full bibliography for 4338266--4338268.cif.'
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               4338266