Correction to Characterization of the Order-Disorder Dielectric Transition in the Hybrid Organic-Inorganic Perovskite-like Formate Mn(HCOO)3[(CH3)2NH2]
M. Sánchez-Andújar; S. Presedo; S. Yáñez-Vilar; S. Castro-García; J. Shamir; M. A. Señarís-Rodríguez; Inorganic Chemistry 50 (2011) 9734–9734; doi:10.1021/ic201638t

data_4326427
_publ_contact_author_address
;Universidad A Coruna
Facultad de Ciencias
Campus da Zapateira
15071 A Coruna (Spain)
;
_publ_contact_author_email       tonasr@udc.es
_publ_contact_author_fax         '+34 981167065'
_publ_contact_author_name        'M.A. Senaris-R'
_publ_contact_author_phone       '+34 981167000'
_publ_section_title
;
 Correction to Characterization of the Order-Disorder Dielectric
 Transition in the Hybrid Organic-Inorganic Perovskite-like Formate
 Mn(HCOO)3[(CH3)2NH2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9734
_journal_page_last               9734
_journal_paper_doi               10.1021/ic201638t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C5 H11 Mn N O6'
_chemical_formula_weight         236.09
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_Int_Tables_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            6
_cell_length_a                   8.3371(8)
_cell_length_b                   8.3371(8)
_cell_length_c                   22.909(5)
_cell_measurement_reflns_used    1097
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.322
_cell_measurement_theta_min      3.33335
_cell_volume                     1379.0(4)
_computing_cell_refinement       'SAINT V7.12A Bruker Nonius 2004'
_computing_data_collection       'Apex2 V.1.0-27 Bruker Nonius 2005'
_computing_data_reduction        'SAINT & XPREP V.6.14 2003 Bruker-AXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'APEXII area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0202
_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       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            4154
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         3.34
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  0.9188
_exptl_absorpt_correction_T_min  0.7721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS: Area-Detector Absorption Correction. Bruker-AXS
  Release 2004/1, in Apex2 suite package, (2004).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       prism
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0065(12)
_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   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0404P)^2^+1.9843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                323
_reflns_number_total             380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201638t_si_001_2.cif
_cod_data_source_block           Mn(CHOO)3-NH2(CH3)2_room_temperature
_cod_original_cell_volume        1379.0(3)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4326427