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_4338683
_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            'As10 Ca6 Fe7.879 Pd6.121'
_chemical_formula_weight         2081
_chemical_name_systematic        'calcium iron palladium arsenide'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method
;
'manual edited cif-file of Jana2006 Version : 03/05/2011'
;
_cell_angle_alpha                90
_cell_angle_beta                 108.748(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.564(3)
_cell_length_b                   3.9679(6)
_cell_length_c                   17.880(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1045.6(3)
_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)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_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_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25471
_diffrn_reflns_theta_full        39.93
_diffrn_reflns_theta_max         39.93
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_exptl_absorpt_coefficient_mu    27.566
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_exptl_absorpt_correction_T_min  0.2456
_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    6.6072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1871
_refine_diff_density_max         6.42
_refine_diff_density_min         -5.18
_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.0060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                1604
_reflns_number_total             3004
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic5007567_si_001.cif
_cod_data_source_block           ca6fe10pd3as10
_cod_depositor_comments
'Adding full bibliography for 4338677--4338684.cif.'
_cod_original_cell_volume        1045.7(3)
_cod_database_code               4338683