First-order structural transition in the multiferroic perovskite-like formate [(CH3)2NH2][Mn(HCOO)3]
Sánchez-Andújar, M.; Gómez-Aguirre, L. C.; Pato Doldán, B.; Yáñez-Vilar, S.; Artiaga, R.; Llamas-Saiz, A. L.; Manna, R. S.; Schnelle, F.; Lang, M.; Ritter, F.; Haghighirad, A. A.; Señarís-Rodríguez, M. A.; CrystEngComm 16 (2014) 3558–; doi:10.1039/c3ce42411a

data_7215071
_publ_section_title
;
 First-order structural transition in the multiferroic perovskite-like
 formate [(CH3)2NH2][Mn(HCOO)3]
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3558
_journal_paper_doi               10.1039/c3ce42411a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C5 H11 Mn N O6'
_chemical_formula_weight         236.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 120.750(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3644(17)
_cell_length_b                   8.3180(10)
_cell_length_c                   8.8927(11)
_cell_measurement_temperature    185(2)
_cell_volume                     913.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEXII area detector'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4783
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.4776
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(7)
_refine_ls_extinction_coef       0.028(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         4783
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0948P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                3060
_reflns_number_total             4783
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce42411a2.cif
_cod_data_source_block           ja12bpd1n
_cod_original_cell_volume        913.14(19)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7215071