Tetrastrontium dimanganese copper nonaoxide, Sr~4~Mn~2~CuO~9~
El Abed, Ahmed; Gaudin, Etienne; Darriet, Jacques; Acta Crystallographica Section C 58 (2002) i138–i140; doi:10.1107/S0108270102015639

data_2012967
_publ_section_title
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 Tetrastrontium dimanganese copper nonaoxide, Sr~4~Mn~2~CuO~9~
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_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 (Pet\<r\'i\<cek &  Du\<sek, 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/[\s^2^(I)+0.0009I^2^]'
_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>2\s(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 
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_cod_database_code               2012967