Framework structures of interconnected layers in calcium iron arsenides.
Stürzer, Tobias; Hieke, Christine; Löhnert, Catrin; Nitsche, Fabian; Stahl, Juliane; Maak, Christian; Pobel, Roman; Johrendt, Dirk; Inorganic chemistry 53 (2014) 6235–6240; doi:10.1021/ic5007567

data_4338681
_publ_section_title
;
 Framework structures of interconnected layers in calcium iron arsenides.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6235
_journal_page_last               6240
_journal_paper_doi               10.1021/ic5007567
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'As6 Ca3 Fe7.705 Pt1.295'
_chemical_formula_weight         1252.7
_chemical_name_common            3816
_chemical_name_systematic        'calcium iron platinum arsenide'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
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_audit_creation_method
;
'manual edited cif-file of Jana2006 Version : 03/05/2011'
;
_cell_angle_alpha                90
_cell_angle_beta                 105.957(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3169(5)
_cell_length_b                   3.8809(2)
_cell_length_c                   13.7008(6)
_cell_measurement_temperature    293
_cell_volume                     578.55(5)
_computing_molecular_graphics    'DIAMOND 3.1b (Brandenburg, 2006)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement
;
'Jana2006 Version : 03/05/2011 (Petricek, Dusek, Palatinus, 2006)'
;
_computing_structure_solution
;
'Jana2006 Version : 03/05/2011 (Petricek, Dusek, Palatinus, 2006)'
;
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device
;
'three-cycle diffractometer with CCD detector'
;
_diffrn_measurement_device_type  'Bruker Quest'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_h_min       -23
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_exptl_absorpt_correction_T_min  0.2617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction'  
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.1886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1119
_refine_diff_density_max         1.58
_refine_diff_density_min         -1.92
_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.0057
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
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_reflns_number_gt                1630
_reflns_number_total             1969
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic5007567_si_001.cif
_cod_data_source_block           ca3fe8ptas6
_cod_depositor_comments
'Adding full bibliography for 4338677--4338684.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4338681