Structure disordering and thermal decomposition of manganese oxalate dihydrate, MnC2O4·2H2O
Puzan, Anna N.; Baumer, Vyacheslav N.; Lisovytskiy, Dmytro V.; Mateychenko, Pavel V.; Journal of Solid State Chemistry 260 (2018) 87–94; doi:10.1016/j.jssc.2018.01.022

data_1561170
_publ_section_title
;
 Structure disordering and thermal decomposition of manganese oxalate
 dihydrate, MnC2O4&#x00B7;2H2O
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              87
_journal_page_last               94
_journal_paper_doi               10.1016/j.jssc.2018.01.022
_journal_volume                  260
_journal_year                    2018
_chemical_formula_moiety         'C2 Mn1 O4'
_chemical_formula_structural     'Mn1 C2 O4'
_chemical_formula_sum            'C2 Mn O4'
_chemical_formula_weight         142.96
_chemical_name_common            'manganese oxalate'
_chemical_name_systematic
; 
catena-((\m~6~-oxalato)-(\m~4~-oxalato)-di-manganese)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           53
_space_group_name_Hall           '-P 2ac 2'
_space_group_name_H-M_alt        'P m n a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.1333(1)
_cell_length_b                   5.8787(1)
_cell_length_c                   9.0186(2)
_cell_measurement_temperature    295
_cell_volume                     378.191(12)
_computing_cell_refinement       'PowderX (Dong, 1999)'
_computing_data_collection       'Traces v.6 (GBC Diffraction Ltd)'
_computing_data_reduction        'FullProf (Rodriguez-Carvajal, 2010).'
_computing_molecular_graphics    'Macrae et al., 2006; Momma & Izumi, 2011'
_computing_publication_material  'FullProf (Rodriguez-Carvajal, 2010).'
_computing_structure_refinement  'FullProf (Rodriguez-Carvajal, 2010).'
_computing_structure_solution    'Favre-Nicolin & \<Cern\`y, 2002)'
_diffrn_ambient_temperature      293
_diffrn_detector                 scintillation
_diffrn_measurement_device_type  'Siemens D500'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  Graphite
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    2.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             276
_pd_char_colour                  white
_pd_char_particle_morphology     plate-like
_pd_instr_location
; 

60 Nauky ave., Kharkiv 61001, Ukraine

;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        110
_pd_meas_2theta_range_min        10
_pd_meas_number_of_points        5001
_pd_meas_scan_method             step
_pd_prep_pressure                101.3
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        110
_pd_proc_2theta_range_min        10
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr
; 

Modified March-Dollase function (Dollase, W.A. J Appl. Cryst. (1986), 19, 267

;
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0729
_pd_proc_ls_prof_wR_expected     0.0189
_pd_proc_ls_prof_wR_factor       0.0946
_pd_spec_mounting                ' packed powder pellet '
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_equat              10
_pd_spec_size_thick              1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   5.02
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         536
_refine_ls_number_restraints     26
_refine_ls_R_I_factor            0.0483
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[\s(Y~i~)^2^]
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            JSSC-2018-260-87.cif
_cod_data_source_block           4
_cod_original_cell_volume        378.19(1)
_cod_original_formula_sum        'C2 Mn1 O4'
_cod_database_code               1561170
_pd_proc_ls_prof_chi2            0.2517
_pd_proc_ls_prof_echi2           0.2572