#------------------------------------------------------------------------------
#$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/24/2012432.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_2012432
loop_
_publ_author_name
'Guiblin, Nicolas'
'Grebille, Dominique'
'Leligny, Henri'
'Martin, Christine'
_publ_section_title
;
 Ca~3~Mn~2~O~7~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i3
_journal_page_last               i5
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'Ca3 Mn2 O7'
_chemical_formula_sum            'Ca3 Mn2 O7'
_chemical_formula_weight         342.1
_chemical_name_systematic
;
tricalcium dimanganese heptaoxide
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A -2 2a'
_symmetry_space_group_name_H-M   'A 21 a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2347(6)
_cell_length_b                   5.2421(2)
_cell_length_c                   19.4177(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.97
_cell_measurement_theta_min      10.98
_cell_volume                     532.84(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1994)'
_computing_data_reduction        'JANA2000 (Pet\<r\'i\<cek & Du\<sek, 2000)'
_computing_molecular_graphics    'ATOMS (Dowty, 1997)'
_computing_publication_material  JANA2000
_computing_structure_refinement  JANA2000
_computing_structure_solution    'Please provide missing details'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Enraf-nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .045
_diffrn_reflns_av_sigmaI/netI    .040
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            10766
_diffrn_reflns_theta_max         49.97
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        .2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.6102
_exptl_absorpt_correction_T_max  .865
_exptl_absorpt_correction_T_min  .619
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(JANA2000; Pet\<r\'i\<cek & Du\<sek, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.266
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          .122
_exptl_crystal_size_mid          .066
_exptl_crystal_size_min          .017
_refine_diff_density_max         1.39
_refine_diff_density_min         -1.13
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   .45(6)
_refine_ls_extinction_coef       .008(2)
_refine_ls_extinction_method     'B-C type 1 Gaussian isotropic Ref?'
_refine_ls_goodness_of_fit_obs   1.98
_refine_ls_goodness_of_fit_ref   1.45
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1516
_refine_ls_R_factor_all          .092
_refine_ls_R_factor_gt           .023
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          .014
_refine_ls_wR_factor_ref         .015
_reflns_number_gt                745
_reflns_number_total             1516
_reflns_threshold_expression     I>3\s(I)
_[local]_cod_data_source_file    gd1169.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  A21am
_cod_original_cell_volume        532.83(8)
_cod_database_code               2012432
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,-y,-z
3 x,y,-z
4 1/2+x,-y,z
5 x,1/2+y,1/2+z
6 1/2+x,1/2-y,1/2-z
7 x,1/2+y,1/2-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn .3033(7) .2507(3) .098160(10) .0185(4)
Ca1 .8276(8) .2505(5) .0 .0383(10)
Ca2 .7907(8) .2457(3) .18642(2) .0386(8)
O1 .3031(7) .2937(4) .0 .051(5)
O2 .0954(9) .9618(6) .08924(8) .024(4)
O3 .0221(9) .4649(6) .10545(9) .041(5)
O4 .3101(10) .2176(4) .19583(5) .051(5)
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
Mn .00362(9) .00376(10) .00390(6) .0004(3) .00067(11) .0001(2) Mn
Ca1 .0071(4) .0078(2) .00703(14) -.0025(8) .0 .0 Ca
Ca2 .00889(18) .00776(19) .00520(8) -.0017(6) .00032(16) .0007(3) Ca
O1 .0106(10) .0103(12) .0045(4) .0011(16) .0 .0 O
O2 .0037(8) .0049(9) .0103(6) -.0017(5) .0010(6) -.0019(6) O
O3 .0066(9) .0084(11) .0121(6) .0028(6) .0013(8) -.0007(8) O
O4 .0093(7) .0104(11) .0044(4) -.0003(12) .0011(9) .0007(3) O
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
Mn O1 . . 1.9193(4) yes
Mn O2 . 1_545 1.873(4) yes
Mn O2 . 4_565 1.900(5) yes
Mn O3 . . 1.857(5) yes
Mn O3 . 4_565 1.885(4) yes
Mn O4 . . 1.9048(10) yes
Ca1 O1 . . 2.755(5) yes
Ca1 O1 . 1_655 2.499(5) yes
Ca1 O1 . 2_555 2.856(3) yes
Ca1 O1 . 2_565 2.393(3) yes
Ca1 O2 . 1_645 2.694(4) yes
Ca1 O2 . 2_565 2.391(3) yes
Ca1 O2 . 3_645 2.694(4) yes
Ca1 O2 . 4_565 2.391(3) yes
Ca1 O3 . 1_655 2.548(3) yes
Ca1 O3 . 2_565 2.996(4) yes
Ca1 O3 . 3_655 2.548(3) yes
Ca1 O3 . 4_565 2.996(4) yes
Ca2 O2 . 1_645 2.884(4) yes
Ca2 O2 . 4_565 2.406(3) yes
Ca2 O3 . 1_655 2.293(4) yes
Ca2 O3 . 4_565 2.598(4) yes
Ca2 O4 . . 2.526(4) yes
Ca2 O4 . 1_655 2.730(4) yes
Ca2 O4 . 6_555 2.2968(11) yes
Ca2 O4 . 4_555 2.438(2) yes
Ca2 O4 . 4_565 2.821(2) yes
loop_
_atom_site_adp_type
Uani
Uani
Uani
Uani
Uani
Uani
Uani
loop_
_atom_site_occupancy
_atom_site_type_symbol
1 Mn
1 Ca
1 Ca
1 O
1 O
1 O
1 O
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca .226 .306 International_Tables_Vol_C
Mn .337 .728 International_Tables_Vol_C
O .011 .006 International_Tables_Vol_C
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 0 4
4 10 0
0 10 4
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_3
_geom_angle
_geom_angle_publ_flag
O1 Mn O2 . 1_545 90.16(12) no
O1 Mn O2 . 4_565 88.78(14) no
O1 Mn O3 . . 90.24(14) no
O1 Mn O3 . 4_565 88.97(13) no
O1 Mn O4 . . 178.15(18) no
O2 Mn O2 1_545 4_565 89.15(19) no
O2 Mn O3 1_545 . 92.0(2) no
O2 Mn O3 1_545 4_565 177.9(2) no
O2 Mn O4 1_545 . 91.69(10) no
O2 Mn O2 4_565 1_545 89.15(19) no
O2 Mn O3 4_565 . 178.48(18) no
O2 Mn O3 4_565 4_565 88.9(2) no
O2 Mn O4 4_565 . 91.27(12) no
O3 Mn O3 . 4_565 89.87(19) no
O3 Mn O4 . . 89.67(11) no
O3 Mn O4 4_565 . 89.19(11) no
O1 Ca1 O1 . 1_655 170.09(13) no
O1 Ca1 O1 . 2_555 92.14(14) no
O1 Ca1 O1 . 2_565 82.21(14) no
O1 Ca1 O2 . 1_645 124.39(13) no
O1 Ca1 O2 . 2_565 62.08(14) no
O1 Ca1 O3 . 1_655 111.22(14) no
O1 Ca1 O3 . 2_565 55.05(11) no
O1 Ca1 O1 1_655 2_555 97.77(14) no
O1 Ca1 O1 1_655 2_565 87.87(15) no
O1 Ca1 O2 1_655 1_645 62.14(13) no
O1 Ca1 O2 1_655 2_565 123.25(14) no
O1 Ca1 O3 1_655 1_655 64.03(13) no
O1 Ca1 O1 2_555 . 92.14(14) no
O1 Ca1 O1 2_555 2_565 174.4(2) no
O1 Ca1 O2 2_555 1_645 57.47(10) no
O1 Ca1 O2 2_555 2_565 60.81(10) no
O1 Ca1 O3 2_555 1_655 117.30(10) no
O1 Ca1 O3 2_555 2_565 118.26(12) no
O1 Ca1 O2 2_565 1_645 126.07(13) no
O1 Ca1 O2 2_565 2_565 115.94(14) no
O1 Ca1 O3 2_565 1_655 65.23(10) no
O1 Ca1 O3 2_565 2_565 58.27(10) no
O2 Ca1 O2 1_645 2_565 117.98(14) no
O2 Ca1 O2 1_645 3_645 80.06(13) no
O2 Ca1 O2 1_645 4_565 62.42(14) no
O2 Ca1 O3 1_645 1_655 61.51(11) no
O2 Ca1 O3 1_645 2_565 175.61(12) no
O2 Ca1 O3 1_645 3_655 123.8(2) no
O2 Ca1 O3 1_645 4_565 96.77(8) no
O2 Ca1 O2 2_565 4_565 92.87(16) no
O2 Ca1 O3 2_565 1_655 172.2(2) no
O2 Ca1 O3 2_565 2_565 57.67(11) no
O2 Ca1 O3 2_565 3_655 79.98(11) no
O2 Ca1 O3 2_565 4_565 117.1(2) no
O2 Ca1 O3 4_565 1_655 79.98(11) no
O3 Ca1 O3 1_655 2_565 122.88(13) no
O3 Ca1 O3 1_655 3_655 106.95(16) no
O3 Ca1 O3 1_655 4_565 56.25(13) no
O3 Ca1 O3 2_565 4_565 86.23(12) no
O2 Ca2 O2 1_645 4_565 59.24(13) no
O2 Ca2 O3 1_645 1_655 61.18(12) no
O2 Ca2 O3 1_645 4_565 101.81(9) no
O2 Ca2 O4 1_645 . 124.60(12) no
O2 Ca2 O4 1_645 1_655 57.66(11) no
O2 Ca2 O4 1_645 6 132.06(15) no
O2 Ca2 O4 1_645 4_555 60.78(8) no
O2 Ca2 O4 1_645 4_565 122.47(12) no
O2 Ca2 O3 4_565 1_655 85.02(11) no
O2 Ca2 O3 4_565 4_565 63.86(12) no
O2 Ca2 O4 4_565 . 66.88(14) no
O2 Ca2 O4 4_565 1_655 116.84(15) no
O2 Ca2 O4 4_565 6_555 146.87(16) no
O2 Ca2 O4 4_565 4_555 68.05(9) no
O2 Ca2 O4 4_565 4_565 121.13(10) no
O3 Ca2 O3 1_655 4_565 65.07(14) no
O3 Ca2 O4 1_655 . 127.21(15) no
O3 Ca2 O4 1_655 1_655 63.05(15) no
O3 Ca2 O4 1_655 6_555 128.10(16) no
O3 Ca2 O4 1_655 4_555 121.90(14) no
O3 Ca2 O4 1_655 4_565 61.68(9) no
O3 Ca2 O4 4_565 . 62.55(13) no
O3 Ca2 O4 4_565 1_655 127.68(14) no
O3 Ca2 O4 4_565 6_555 125.28(13) no
O3 Ca2 O4 4_565 4_555 130.52(13) no
O3 Ca2 O4 4_565 4_565 58.43(8) no
O4 Ca2 O4 . 1_655 169.74(6) no
O4 Ca2 O4 . 1_555 88.69(10) no
O4 Ca2 O4 . 4_555 88.75(11) no
O4 Ca2 O4 . 4_565 95.13(11) no
O4 Ca2 O4 1_655 6_555 83.89(10) no
O4 Ca2 O4 1_655 4_555 84.23(11) no
O4 Ca2 O4 1_655 4_565 90.77(10) no
O4 Ca2 O4 6_555 4_555 90.40(7) no
O4 Ca2 O4 6_555 4_565 81.40(7) no
O4 Ca2 O4 4_555 4_565 170.82(9) no
Mn O1 Mn . 3_555 166.51(14) no
Mn O1 Ca1 . 1_455 89.42(15) no
Mn O1 Ca1 . 2_455 83.26(8) no
Mn O1 Ca1 . 2_465 96.73(8) no
Ca1 O1 Ca1 1_455 . 170.09(12) no
Ca1 O1 Ca1 1_455 2_455 87.38(13) no
Ca1 O1 Ca1 1_455 2_465 98.27(16) no
Ca1 O1 Ca1 . 2_455 82.71(13) no
Ca1 O1 Ca1 . 2_465 91.64(15) no
Ca1 O1 Ca1 2_455 2_465 174.4(2) no
Ca1 O1 Ca1 2_465 1_455 98.27(16) no
Ca1 O1 Ca1 2_465 . 91.64(15) no
Mn O2 Mn 1_565 4_465 159.0(2) no
Mn O2 Ca1 1_565 1_465 84.70(14) no
Mn O2 Ca1 1_565 2_465 98.5(2) no
Mn O2 Ca2 1_565 1_465 81.00(14) no
Mn O2 Ca2 1_565 4_465 92.64(16) no
Mn O2 Ca1 4_465 1_465 88.24(18) no
Mn O2 Ca1 4_465 2_465 101.67(15) no
Mn O2 Ca2 4_465 1_465 78.33(15) no
Mn O2 Ca2 4_465 4_465 90.31(14) no
Ca1 O2 Ca1 1_465 2_465 93.43(9) no
Ca1 O2 Ca2 1_465 1_465 80.98(12) no
Ca1 O2 Ca2 1_465 4_465 168.37(15) no
Ca1 O2 Ca2 2_465 1_465 174.41(15) no
Ca1 O2 Ca2 2_465 4_465 98.16(17) no
Ca2 O2 Ca2 1_465 4_465 87.43(9) no
Mn O3 Mn . 4_465 162.6(2) no
Mn O3 Ca1 . 1_455 89.36(14) no
Mn O3 Ca1 . 2_465 79.97(15) no
Mn O3 Ca2 . 1_455 99.67(16) no
Mn O3 Ca2 . 4_465 88.29(19) no
Mn O3 Ca1 4_465 1_455 92.62(16) no
Mn O3 Ca1 4_465 2_465 83.06(13) no
Mn O3 Ca2 4_465 1_455 97.3(2) no
Mn O3 Ca2 4_465 4_465 84.98(14) no
Ca1 O3 Ca1 1_455 2_465 83.32(9) no
Ca1 O3 Ca2 1_455 1_455 96.83(16) no
Ca1 O3 Ca2 1_455 4_465 163.76(16) no
Ca1 O3 Ca2 2_465 1_455 179.6(2) no
Ca1 O3 Ca2 2_465 4_465 80.44(12) no
Ca2 O3 Ca2 1_455 4_465 99.41(9) no
Mn O4 Ca2 . 1_455 84.81(11) no
Mn O4 Ca2 . . 86.65(11) no
Mn O4 Ca2 . 6_455 169.33(13) no
Mn O4 Ca2 . 4_455 90.88(8) no
Mn O4 Ca2 . 4_465 81.02(8) no
Ca2 O4 Ca2 1_455 . 169.74(7) no
Ca2 O4 Ca2 1_455 1_455 91.02(11) no
Ca2 O4 Ca2 1_455 4_455 90.40(11) no
Ca2 O4 Ca2 1_455 4_465 84.60(10) no
Ca2 O4 Ca2 . 6_455 96.39(11) no
Ca2 O4 Ca2 . 4_455 95.41(12) no
Ca2 O4 Ca2 . 4_465 88.46(10) no
Ca2 O4 Ca2 6_455 4_455 98.99(7) no
Ca2 O4 Ca2 6_455 4_465 88.82(7) no
Ca2 O4 Ca2 4_455 4_465 170.82(7) no