#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/29/2012967.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_2012967
loop_
_publ_author_name
'El Abed, Ahmed'
'Gaudin, Etienne'
'Darriet, Jacques'
_publ_section_title
;
 Tetrastrontium dimanganese copper nonaoxide, Sr₄Mn₂CuO₉
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i138
_journal_page_last               i140
_journal_paper_doi               10.1107/S0108270102015639
_journal_volume                  58
_journal_year                    2002
_chemical_formula_structural     'Sr4 Mn2 Cu O9'
_chemical_formula_sum            'Cu0.91 Mn2.09 O9 Sr4'
_chemical_formula_weight         667.9
_chemical_name_systematic
;
Tetrastrontium dimanganese copper nonaoxide
;
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.5817(2)
_cell_length_b                   9.5817(2)
_cell_length_c                   7.8290(2)
_cell_measurement_reflns_used    13458
_cell_measurement_temperature    293
_cell_measurement_theta_max      34.97
_cell_measurement_theta_min      3.26
_cell_volume                     622.48(2)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor 1997)'
_computing_data_collection       'KappaCCD Software (Nonius, 1999)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor 1997)'
_computing_publication_material  JANA2000
_computing_structure_refinement  'JANA2000 (Petříček &  Dušek, 2000)'
_computing_structure_solution    'Please provide missing information'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11119
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    30.899
_exptl_absorpt_correction_T_max  0.468
_exptl_absorpt_correction_T_min  0.164
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Templeton & Templeton, 1978)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.28
_refine_diff_density_min         -1.55
_refine_ls_extinction_coef       0.09(2)
_refine_ls_extinction_method     'Becker & Coppens (1974), type I'
_refine_ls_goodness_of_fit_obs   1.07
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1837
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(I)+0.0009I²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.071
_refine_ls_wR_factor_ref         0.076
_reflns_number_gt                1517
_reflns_number_total             1837
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br1374.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2012967
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 y,x,-z
4 -x+y,-x,z
5 -x,-x+y,-z
6 x-y,-y,-z
loop_
_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_occupancy
_atom_site_type_symbol
Sr1 0.32498(17) 0.0 0.5 0.0158(4) Uani 1 Sr
Sr2 0.36024(12) 0.0 0.0 0.0083(4) Uani 1 Sr
Sr3 0.02373(13) 0.68803(11) 0.75067(7) 0.0102(3) Uani 1 Sr
Mn1 0.0 0.0 0.3366(2) 0.0072(4) Uani 1 Mn
Mn2 0.666667 0.333333 0.4326(2) 0.0146(5) Uani 1 Mn
Mn3 0.666667 0.333333 0.1028(3) 0.0103(4) Uani 1 Mn
Cu1 0.0544(4) 0.0544(4) 0.0 0.0154(11) Uani 0.33333 Cu
Cu2 0.7176(4) 0.3365(3) 0.7644(3) 0.0046(5) Uiso 0.287(2) Cu
Mn2p 0.666667 0.333333 0.8096(17) 0.0046(5) Uiso 0.139(7) Mn
O1 0.8470(10) 0.0 0.5 0.010(2) Uani 1 O
O2 0.0060(8) 0.1630(8) 0.1997(6) 0.020(2) Uani 1 O
O3a 0.5118(10) 0.3304(9) 0.5605(8) 0.0306(17) Uiso 0.860(9) O
O3b 0.549(5) 0.180(4) 0.636(4) 0.0306(17) Uiso 0.140(9) O
O4 0.6837(7) 0.1816(7) 0.9630(5) 0.011(2) Uani 1 O
O5 0.5171(8) 0.1694(9) 0.2621(5) 0.010(2) Uani 1 O
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sr -1.531 3.250 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
Mn 0.337 0.728 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
Cu 0.320 1.265 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
O 0.011 0.006 '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_3
_geom_angle
_geom_angle_publ_flag
O2 Cu1 O2 . 2_555 68.8(3) no
O2 Cu1 O2 . 3_555 163.9(3) no
O2 Cu1 O2 . 4_555 80.0(3) no
O2 Cu1 O2 . 5_555 98.4(4) no
O2 Cu1 O2 . 6_555 125.8(3) no
O2 Cu1 O2 2_555 . 68.8(3) no
O2 Cu1 O2 2_555 3_555 125.8(3) no
O2 Cu1 O2 2_555 4_555 68.5(3) no
O2 Cu1 O2 2_555 5_555 121.4(3) no
O2 Cu1 O2 2_555 6_555 74.57(19) no
O2 Cu1 O2 3_555 . 163.9(3) no
O2 Cu1 O2 3_555 2_555 125.8(3) no
O2 Cu1 O2 3_555 4_555 98.4(4) no
O2 Cu1 O2 3_555 5_555 80.0(3) no
O2 Cu1 O2 3_555 6_555 68.8(3) no
O2 Cu1 O2 4_555 . 80.0(3) no
O2 Cu1 O2 4_555 2_555 68.5(3) no
O2 Cu1 O2 4_555 3_555 98.4(4) no
O2 Cu1 O2 4_555 5_555 168.8(3) no
O2 Cu1 O2 4_555 6_555 121.4(3) no
O2 Cu1 O2 5_555 . 98.4(4) no
O2 Cu1 O2 5_555 2_555 121.4(3) no
O2 Cu1 O2 5_555 3_555 80.0(3) no
O2 Cu1 O2 5_555 4_555 168.8(3) no
O2 Cu1 O2 5_555 6_555 68.5(3) no
O2 Cu1 O2 6_555 . 125.8(3) no
O2 Cu1 O2 6_555 2_555 74.57(19) no
O2 Cu1 O2 6_555 3_555 68.8(3) no
O2 Cu1 O2 6_555 4_555 121.4(3) no
O2 Cu1 O2 6_555 5_555 68.5(3) no
O3a Cu2 O3a . 2_655 66.6(4) no
O3a Cu2 O3a . 4_665 66.9(4) no
O3a Cu2 O3b . . 44.1(15) no
O3a Cu2 O3b . 2_655 90.2(18) no
O3a Cu2 O3b . 4_665 30.4(11) no
O3a Cu2 O4 . . 128.6(2) no
O3a Cu2 O4 . 2_655 123.5(4) no
O3a Cu2 O4 . 4_665 77.1(3) no
O3a Cu2 O3a 2_655 . 66.6(4) no
O3a Cu2 O3a 2_655 4_665 76.3(3) no
O3a Cu2 O3b 2_655 . 37.9(15) no
O3a Cu2 O3b 2_655 2_655 57.1(18) no
O3a Cu2 O3b 2_655 4_665 90.1(12) no
O3a Cu2 O4 2_655 . 99.6(4) no
O3a Cu2 O4 2_655 2_655 167.1(4) no
O3a Cu2 O4 2_655 4_665 122.6(3) no
O3a Cu2 O3a 4_665 . 66.9(4) no
O3a Cu2 O3a 4_665 2_655 76.3(3) no
O3a Cu2 O3b 4_665 . 93.6(10) no
O3a Cu2 O3b 4_665 2_655 38(3) no
O3a Cu2 O3b 4_665 4_665 51.8(14) no
O3a Cu2 O4 4_665 . 161.5(5) no
O3a Cu2 O4 4_665 2_655 99.6(3) no
O3a Cu2 O4 4_665 4_665 127.6(5) no
O3b Cu2 O3b . 2_655 91.3(19) no
O3b Cu2 O3b . 4_665 74.5(18) no
O3b Cu2 O4 . . 93.8(11) no
O3b Cu2 O4 . 2_655 154.8(14) no
O3b Cu2 O4 . 4_665 85.2(14) no
O3b Cu2 O3b 2_655 . 91.3(19) no
O3b Cu2 O3b 2_655 4_665 87(3) no
O3b Cu2 O4 2_655 . 125(3) no
O3b Cu2 O4 2_655 2_655 112.3(16) no
O3b Cu2 O4 2_655 4_665 165(3) no
O3b Cu2 O3b 4_665 . 74.5(18) no
O3b Cu2 O3b 4_665 2_655 87(3) no
O3b Cu2 O4 4_665 . 146.6(14) no
O3b Cu2 O4 4_665 2_655 97.0(11) no
O3b Cu2 O4 4_665 4_665 77.9(14) no
O4 Cu2 O4 . 2_655 80.3(3) no
O4 Cu2 O4 . 4_665 70.0(3) no
O4 Cu2 O4 2_655 . 80.3(3) no
O4 Cu2 O4 2_655 4_665 69.7(2) no
O4 Cu2 O4 4_665 . 70.0(3) no
O4 Cu2 O4 4_665 2_655 69.7(2) no
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
Sr1 O1 . 2_545 2.698(2) no
Sr1 O1 . 4_665 2.698(12) no
Sr1 O2 . 3_556 2.834(6) no
Sr1 O2 . 4_555 2.834(8) no
Sr1 O3a . . 2.790(7) no
Sr1 O3a . 2_655 2.900(8) no
Sr1 O3a . 5_656 2.900(14) no
Sr1 O3a . 6_556 2.790(8) no
Sr1 O3b . . 2.24(3) no
Sr1 O3b . 6_556 2.24(5) no
Sr1 O5 . . 2.550(5) no
Sr1 O5 . 6_556 2.550(8) no
Sr2 O2 . 3_555 2.475(7) no
Sr2 O2 . 4_555 2.475(9) no
Sr2 O4 . 1_554 2.707(6) no
Sr2 O4 . 3_546 2.648(6) no
Sr2 O4 . 4_664 2.648(6) no
Sr2 O4 . 6_556 2.707(10) no
Sr2 O5 . . 2.582(5) no
Sr2 O5 . 6_555 2.582(7) no
Sr3 O1 . 2_555 2.563(6) no
Sr3 O2 . 3_566 2.674(7) no
Sr3 O2 . 6_566 2.767(12) no
Sr3 O3a . 4_565 2.447(8) no
Sr3 O3a . 6_566 2.919(9) no
Sr3 O3b . 2_555 2.83(5) no
Sr3 O4 . 2_555 2.510(5) no
Sr3 O4 . 3_557 2.716(5) no
Sr3 O5 . 3_556 2.632(10) no
Sr3 O5 . 6_566 2.697(10) no
Mn1 Mn1 . 3_556 2.559(2) yes
Mn1 Cu1 . . 2.6863(16) yes
Mn1 Cu1 . 2_555 2.6863(18) no
Mn1 Cu1 . 4_555 2.6863(18) no
Mn1 O1 . 1_455 1.946(7) yes
Mn1 O1 . 2_545 1.946(7) no
Mn1 O1 . 4_665 1.946(5) no
Mn1 O2 . . 1.871(8) yes
Mn1 O2 . 2_555 1.871(6) no
Mn1 O2 . 4_555 1.871(10) no
Mn2 Mn3 . . 2.582(3) yes
Mn2 Cu2 . . 2.641(3) yes
Mn2 Cu2 . 2_655 2.641(3) no
Mn2 Cu2 . 4_665 2.641(3) no
Mn2 Mn2p . . 2.955(16) no
Mn2 O3a . . 1.777(9) yes
Mn2 O3a . 2_655 1.777(12) no
Mn2 O3a . 4_665 1.777(8) no
Mn2 O3b . . 2.08(3) no
Mn2 O3b . 2_655 2.08(4) no
Mn2 O3b . 4_665 2.08(5) no
Mn2 O5 . . 2.013(5) yes
Mn2 O5 . 2_655 2.013(8) no
Mn2 O5 . 4_665 2.013(8) no
Mn3 Mn2 . . 2.582(3) no
Mn3 Cu2 . 1_554 2.691(3) yes
Mn3 Cu2 . 2_654 2.691(3) no
Mn3 Cu2 . 4_664 2.691(3) no
Mn3 Mn2p . 1_554 2.292(16) yes
Mn3 O4 . 1_554 1.891(7) yes
Mn3 O4 . 2_654 1.891(6) no
Mn3 O4 . 4_664 1.891(9) no
Mn3 O5 . . 1.956(5) yes
Mn3 O5 . 2_655 1.956(8) no
Mn3 O5 . 4_665 1.956(8) no
Cu1 Mn1 . . 2.6863(16) no
Cu1 Mn1 . 3_555 2.6863(16) no
Cu1 Cu1 . 2_555 0.903(5) no
Cu1 Cu1 . 4_555 0.903(5) no
Cu1 O2 . . 2.055(8) yes
Cu1 O2 . 2_555 2.582(6) yes
Cu1 O2 . 3_555 2.055(8) no
Cu1 O2 . 4_555 2.077(9) yes
Cu1 O2 . 5_555 2.077(9) no
Cu1 O2 . 6_555 2.582(6) no
Cu2 Mn2 . . 2.641(3) no
Cu2 Mn3 . 1_556 2.691(3) no
Cu2 Cu2 . 2_655 0.820(6) no
Cu2 Cu2 . 4_665 0.820(5) no
Cu2 Mn2p . . 0.593(10) no
Cu2 O3a . . 2.513(10) yes
Cu2 O3a . 2_655 2.069(10) yes
Cu2 O3a . 4_665 2.046(7) yes
Cu2 O3b . . 1.86(3) no
Cu2 O3b . 2_655 1.33(3) no
Cu2 O3b . 4_665 1.95(6) no
Cu2 O4 . . 2.060(6) yes
Cu2 O4 . 2_655 2.082(6) yes
Cu2 O4 . 4_665 2.545(9) yes
Mn2p Mn2 . . 2.955(16) no
Mn2p Mn3 . 1_556 2.292(16) no
Mn2p Cu2 . . 0.593(10) no
Mn2p Cu2 . 2_655 0.593(10) no
Mn2p Cu2 . 4_665 0.593(10) no
Mn2p O3a . . 2.444(15) no
Mn2p O3a . 2_655 2.444(16) no
Mn2p O3a . 4_665 2.444(14) no
Mn2p O3b . . 1.90(3) yes
Mn2p O3b . 2_655 1.90(4) no
Mn2p O3b . 4_665 1.90(5) no
Mn2p O4 . . 1.952(12) yes
Mn2p O4 . 2_655 1.953(11) no
Mn2p O4 . 4_665 1.953(13) no
