#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/44/2104444.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_2104444
loop_
_publ_author_name
'Sławiński, W.'
'Przeniosło, R.'
'Sosnowska, I.'
'Bieringer, M.'
'Margiolaki, I.'
'Suard, E.'
_publ_section_title
;
 Modulation of atomic positions in CaCuₓMn~7{-~x}O₁₂
 (x {łeq} 0.1)
;
_journal_coeditor_code           SN5079
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              535
_journal_page_last               542
_journal_paper_doi               10.1107/S0108768109025300
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Ca Mn7 O12'
_chemical_formula_weight         616.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   10.455160(10)
_cell_length_b                   10.455160(10)
_cell_length_c                   6.341260(7)
_cell_volume                     600.2989
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      250
_diffrn_measurement_device_type  'ESRF ID-31'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39996
_exptl_absorpt_coefficient_mu    12.897
_exptl_crystal_density_diffrn    5.1256
_exptl_crystal_F_000             873
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        47.905
_pd_meas_2theta_range_min        0.400
_pd_meas_number_of_points        47506
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        40.999
_pd_proc_2theta_range_min        4.001
_pd_proc_ls_background_function  '6 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1610
_pd_proc_ls_prof_wR_expected     0.1581
_pd_proc_ls_prof_wR_factor       0.2368
_refine_ls_number_constraints    0
_refine_ls_number_parameters     26
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          2.1031
_refine_ls_shift/su_mean         0.3041
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sn5079.cif
_cod_data_source_block           t250
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ca1 Mn7 O12'
_cod_database_code               2104444
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -x+2/3,-y+1/3,-z+1/3
11 y+2/3,-x+y+1/3,-z+1/3
12 x-y+2/3,x+1/3,-z+1/3
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -x+1/3,-y+2/3,-z+2/3
17 y+1/3,-x+y+2/3,-z+2/3
18 x-y+1/3,x+2/3,-z+2/3
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca Ca1 0 0 0 0.0098(5) Uiso d . 1 . .
Mn Mn1 0.5 0 0 0.00772(15) Uiso d . 1 . .
Mn Mn2 0.5 0.5 0.5 0.00530(14) Uiso d . 1 . .
Mn Mn3 0 0 0.5 0.0053(3) Uiso d . 1 . .
O O1 0.2237(3) 0.2734(3) 0.0805(4) 0.0068(4) Uiso d . 1 . .
O O2 0.3419(3) 0.5225(3) 0.3419(4) 0.0050(4) Uiso d . 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
? ? ? ? ? ? ? ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca 0.090 0.099 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mn 0.171 0.248 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.002 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
loop_
_pd_proc_info_excluded_regions
'from 0.4 to 4.000'
'from 41 to 47.953'
