Cs~2~Mn~3~Te~4~
Wu, Eric J.; Ibers, James A.; Acta Crystallographica Section C 53 (1997) 993–994; doi:10.1107/S010827019700098X

data_2006421
_publ_section_title
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 Cs~2~Mn~3~Te~4~
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              993
_journal_page_last               994
_journal_paper_doi               10.1107/S010827019700098X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'Cs2 Mn3 Te4'
_chemical_formula_weight         941.04
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_atom_type_scat_source
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.454(2)
_cell_length_b                   12.752(4)
_cell_length_c                   15.387(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      17.0
_cell_volume                     1266.4(7)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick 1994)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1995)'
_computing_structure_solution    'Initial parameters from Cs~2~Mn~3~S~4~'
_diffrn_measurement_device       Picker
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3645
_diffrn_reflns_theta_max         30.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    17.58
_exptl_absorpt_correction_T_max  0.414
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_type   'analytical (de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.936
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.536
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.062
_refine_diff_density_max         3.39
_refine_diff_density_min         -1.54
_refine_ls_extinction_coef       0.00151(9)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_obs   1.266
_refine_ls_number_parameters     25
_refine_ls_number_reflns         964
_refine_ls_R_factor_obs          .0339
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + (0.04Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0815
_reflns_number_observed          796
_reflns_number_total             964
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            oh1099.cif
_cod_data_source_block           global
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.04Fo^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo^2^) + (0.04Fo^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1266.3(7)
_cod_database_code               2006421