Structures and Physical Properties of Layered Oxyselenides Ba2MO2Ag2Se2 (M = Co, Mn).
Zhou, Tingting; Wang, Yumei; Jin, Shifeng; Li, Dandan; Lai, Xiaofang; Ying, Tianping; Zhang, Han; Shen, Shijie; Wang, Wenjun; Chen, Xiaolong; Inorganic chemistry 53 (2014) 4154–4160; doi:10.1021/ic500203k

data_4338064
_publ_section_title
;
 Structures and Physical Properties of Layered Oxyselenides Ba2MO2Ag2Se2
 (M = Co, Mn).
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4154
_journal_page_last               4160
_journal_paper_doi               10.1021/ic500203k
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Ag2 Ba2 Co O2 Se2'
_chemical_formula_weight         739.2424
_chemical_name_systematic        ' ?'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   4.22324(7)
_cell_length_b                   4.22324(7)
_cell_length_c                   20.0359(4)
_cell_measurement_temperature    298(2)
_cell_measurement_wavelength     1.54180
_cell_volume                     357.355(11)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_exptl_crystal_colour            chestnut
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017000
_pd_meas_2theta_range_max        134.97501
_pd_meas_2theta_range_min        10.00800
_pd_meas_number_of_points        7352
_pd_proc_2theta_range_inc        0.017000
_pd_proc_2theta_range_max        134.9937
_pd_proc_2theta_range_min        10.0267
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.6768
_pd_proc_ls_prof_wR_expected     2.4482
_pd_proc_ls_prof_wR_factor       3.4705
_pd_proc_wavelength              1.540600
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.4176
_refine_ls_number_parameters     25
_refine_ls_number_reflns         267
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.1417
_cod_data_source_file            ic500203k_si_002.cif
_cod_data_source_block           Ba2CoO2Ag2Se2:
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338064--4338065.cif.
;
_cod_original_cell_volume        357.354(11)
_cod_database_code               4338064
_pd_proc_ls_prof_cr_factor       16.5966
_pd_proc_ls_prof_cwr_factor      12.2210
_pd_proc_ls_prof_cwr_expected    8.6210
_pd_proc_ls_prof_chi2            2.0095
_pd_proc_ls_prof_echi2           2.0257