Coexistence of magnetic and electrical order in the new perovskite-like (C3N2H5)[Mn(HCOO)3] formate
Pato-Doldán, B.; Gómez-Aguirre, L. C.; Bermúdez-García, J. M.; Sánchez-Andújar, M.; Fondado, A.; Mira, J.; Castro-García, S.; Señarís-Rodríguez, M. A.; RSC Advances 3 (2013) 22404–; doi:10.1039/c3ra43165g

data_7239167
_publ_section_title
;
 Coexistence of magnetic and electrical order in the new perovskite-like
 (C3N2H5)[Mn(HCOO)3] formate
;
_journal_issue                   44
_journal_name_full               'RSC Advances'
_journal_page_first              22404
_journal_paper_doi               10.1039/c3ra43165g
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C4 H6 Mn N2 O2'
_chemical_formula_weight         169.05
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 91.190(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   12.3034(4)
_cell_length_b                   12.4408(4)
_cell_length_c                   12.8156(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1961.19(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20976
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_T_max  0.7727
_exptl_absorpt_correction_T_min  0.5934
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.173
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+1.7310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                3131
_reflns_number_total             4899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra43165g.txt
_cod_data_source_block           1038875_t4_0s
_cod_database_code               7239167