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_4338682
_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 Fe6.75 Pt2.25'
_chemical_formula_weight         1385.70
_chemical_name_common            3816
_chemical_name_systematic        'calcium iron platinum arsenide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
'manual edited cif-file of SHELXL-97'
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.435(3)
_cell_length_b                   3.9177(10)
_cell_length_c                   11.345(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1174.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device
;
'95mm CCD camera on \k-goniostat'
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_av_sigmaI/netI    0.1305
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4052
_diffrn_reflns_theta_full        40.25
_diffrn_reflns_theta_max         40.25
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    52.785
_exptl_absorpt_correction_T_max  0.5048
_exptl_absorpt_correction_T_min  0.0875
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
'SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction'  
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_refine_diff_density_max         15.919
_refine_diff_density_min         -4.959
_refine_diff_density_rms         0.830
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         4052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                1758
_reflns_number_total             4052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5007567_si_001.cif
_cod_data_source_block           ca3fe8ptas6-pnma
_cod_depositor_comments
'Adding full bibliography for 4338677--4338684.cif.'
_cod_original_sg_symbol_Hall     '-P -2xabc;-2yb;-2zac'
_cod_database_code               4338682