Synthesis and Characterization of MnCrO4, a New Mixed-Valence Antiferromagnet
Vladimir B. Nalbandyan; Elena A. Zvereva; Galina E. Yalovega; Igor L. Shukaev; Anastasiya P. Ryzhakova; Alexander A. Guda; Alessandro Stroppa; Silvia Picozzi; Alexander N. Vasiliev; Myung-Hwan Whangbo; Inorganic Chemistry 52 (2013) 11850–11858; doi:10.1021/ic401391b

data_4336422
_publ_contact_author_address     '7 ul. Zorge, Rostov-na-Donu, 344090 Russia'
_publ_contact_author_email       vbn@sfedu.ru
_publ_contact_author_name        'Vladimir B. Nalbandyan'
_publ_section_title
;
 Synthesis and Characterization of MnCrO4, a New Mixed-Valence
 Antiferromagnet
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11850
_journal_page_last               11858
_journal_paper_doi               10.1021/ic401391b
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Cr Mn O4'
_chemical_formula_weight         170.93
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_author_name               mncro4_
_audit_creation_date             2013-04-13T17:57
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2013-04-13T17:57  Initial CIF as created by GSAS2CIF

2013-05-29 
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.58762(16)
_cell_length_b                   8.45679(27)
_cell_length_c                   6.52132(23)
_cell_measurement_temperature    298
_cell_volume                     308.154(17)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  ARL'Xtra
_diffrn_radiation_polarisn_ratio 0.803
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    3.685
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  black
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        99.96
_pd_meas_2theta_range_min        15.04
_pd_phase_name
'from E:/SHUKAEV/SCIENTIA/Str_An_2012/MnCrO4.VBN/VAR3/MnCrO4.cif'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        99.96452
_pd_proc_2theta_range_min        15.04452
_pd_proc_info_datetime           2013-04-13T17:57:26
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    62.0260     2:   -57.3275     3:    35.9441     4:   -25.8909    
      5:    21.2783     6:   -14.0700     7:    8.87208     8:   -8.34675    
      9:    6.09039    10:   0.141170    11:  -0.802661    12:   0.969665    
     13:  -0.607585    14:    2.09344    15:   -3.38773    16:    3.49820    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=     2.207 Frac     0.028  h= 0.000  k= 0.000  l= 1.000
 AXIS  2 Ratio=     0.919 Frac     0.972  h= 1.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.85910, Max=   1.19625
;
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0972
_pd_proc_ls_prof_wR_expected     0.1049
_pd_proc_ls_prof_wR_factor       0.1285
_refine_ls_goodness_of_fit_all   1.23
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.10136
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.013
_reflns_d_resolution_low         4.662
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_total             196
_cod_data_source_file            ic401391b_si_002.cif
_cod_data_source_block           MNCRO4_VAR8_publ
_cod_database_code               4336422
_cod_database_fobs_code          4336422
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000