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_4338677
_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 Ca2.56 Fe7.49 Na0.44 Nb0.51'
_chemical_formula_weight         1026.55
_chemical_name_common            3816
_chemical_name_systematic        'sodium calcium niobium iron 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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL-97 cif-file'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.154(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3307(9)
_cell_length_b                   3.8078(3)
_cell_length_c                   13.6298(11)
_cell_measurement_temperature    293(2)
_cell_volume                     564.84(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1109
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21563
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    28.377
_exptl_absorpt_correction_T_max  0.4410
_exptl_absorpt_correction_T_min  0.2942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'TWINABS-2012/1 - Bruker AXS scaling for twinned crystals'  
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             938
_refine_diff_density_max         6.077
_refine_diff_density_min         -3.552
_refine_diff_density_rms         0.774
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         21600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1971
_reflns_number_gt                13931
_reflns_number_total             21600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5007567_si_001.cif
_cod_data_source_block           cana3fe7fenbas6
_cod_depositor_comments
'Adding full bibliography for 4338677--4338684.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4338677