#------------------------------------------------------------------------------
#$Date: 2018-08-07 18:40:34 +0200 (mar 07 de ago de 2018) $
#$Revision: 209451 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/00/2310035.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2310035
loop_
_publ_author_name
'Sławiński, W.'
'Przeniosło, R.'
'Sosnowska, I.'
'Petříček, V.'
_publ_section_title
;
 Helical screw type magnetic structure of the multiferroic CaMn₇O₁₂
 with low Cu-doping
;
_journal_coeditor_code           pz5097
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              240
_journal_page_last               249
_journal_paper_doi               10.1107/S0108768112008038
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Ca Cu0.113 Mn6.887 O12'
_chemical_formula_weight         617.6
_space_group_ssg_name            R31(00\g)ts
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.4312(13)
_cell_length_b                   10.4312(13)
_cell_length_c                   6.3417(9)
_cell_measurement_temperature    60
_cell_modulation_dimension       1
_cell_volume                     597.59(14)
_diffrn_ambient_temperature      60
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.41835
_exptl_absorpt_coefficient_mu    0.125
_exptl_crystal_density_diffrn    10.2936
_exptl_crystal_F_000             874
_pd_meas_2theta_range_max        154.463
_pd_meas_2theta_range_min        1.155
_pd_meas_number_of_points        1534
_pd_proc_2theta_range_max        139.991
_pd_proc_2theta_range_min        10.05
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Gaussian
_pd_proc_ls_prof_R_factor        0.0279
_pd_proc_ls_prof_wR_expected     0.0069
_pd_proc_ls_prof_wR_factor       0.0391
_refine_ls_number_constraints    5
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0416
_refine_ls_shift/su_mean         0.0123
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            pz5097.cif
_cod_data_source_block           V
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
;
_cod_original_formula_sum        'Ca1 Cu0.113 Mn5.887 Mn1 O12'
_cod_database_code               2310035
loop_
_space_group_symop_ssg_id
_space_group_symop_ssg_operation_algebraic
1 x1,x2,x3,x4
2 -x2,x1-x2,x3,x4+1/3
3 -x1+x2,-x1,x3,x4+2/3
4 x1+2/3,x2+1/3,x3+1/3,x4
5 -x2+2/3,x1-x2+1/3,x3+1/3,x4+1/3
6 -x1+x2+2/3,-x1+1/3,x3+1/3,x4+2/3
7 x1+1/3,x2+2/3,x3+2/3,x4
8 -x2+1/3,x1-x2+2/3,x3+2/3,x4+1/3
9 -x1+x2+1/3,-x1+2/3,x3+2/3,x4+2/3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Ca Ca 0 0 0 Uiso 0.052(3) 3 1 d
Mn1 Mn 0.5 0 0 Uiso 0.0489(18) 9 0.9623 d
Cu Cu 0.5 0 0 Uiso 0.0489(18) 9 0.0377 d
Mn2 Mn 0.5 0.5 0.5 Uiso 0.0489(18) 9 1 d
Mn3 Mn 0 0 0.5 Uiso 0.0489(18) 3 1 d
O1 O 0.2232(5) 0.2754(4) 0.0807(7) Uiso 0.0518(9) 9 1 d
O1' O -0.2232(5) -0.2754(4) -0.0807(7) Uiso 0.0518(9) 9 1 d
O2 O 0.3433(5) 0.5257(5) 0.3400(10) Uiso 0.0518(9) 9 1 d
O2' O -0.3433(5) -0.5257(5) -0.3400(10) Uiso 0.0518(9) 9 1 d
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
Ca 4.700 International_Tables_Vol_C
Cu 7.718 International_Tables_Vol_C
Mn -3.730 International_Tables_Vol_C
O 5.803 International_Tables_Vol_C
loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.000000 0.000000 1.047854
loop_
_pd_proc_info_excluded_regions
'from 1.154 to 10.000'
'from 140 to 154.617'
