Selective Substitution of Cr in CaFe4As3and Its Effect on the Spin Density Wave
Todorov, Iliya; Chung, Duck Young; Claus, Helmut; Gray, Kenneth E.; Li, Qing’an; Schleuter, John; Bakas, Thomas; Douvalis, Alexios P.; Gutmann, Matthias; Kanatzidis, Mercouri G.; Chemistry of Materials 22 (2010) 4996–; doi:10.1021/cm1012679

data_4000893
_publ_section_title
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 Selective Substitution of Cr in CaFe4As3and Its Effect on the Spin
 Density Wave
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4996
_journal_paper_doi               10.1021/cm1012679
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            'As3 Ca Cr0.84 Fe3.16'
_chemical_formula_weight         484.97
_chemical_name_common            CaCr0.84Fe3.16As3
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           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                   12.022(4)
_cell_length_b                   3.7211(15)
_cell_length_c                   11.652(3)
_cell_measurement_reflns_used    550
_cell_measurement_temperature    300(2)
_cell_volume                     521.3(3)
_computing_cell_refinement       'SXD-2001 (Gutmann, 2005)'
_computing_data_collection       'SXD-2001 (Gutmann, 2005)'
_computing_data_reduction        'SXD-2001 (Gutmann, 2005)'
_computing_molecular_graphics    'CrystalMaker 1.3.4, (2006)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.203
_diffrn_measured_fraction_theta_max 0.208
_diffrn_measurement_device_type  SXD
_diffrn_measurement_method       'time-of-flight LAUE diffraction'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.35-10.0
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0962
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            3549
_diffrn_reflns_theta_full        83.79
_diffrn_reflns_theta_max         83.79
_diffrn_reflns_theta_min         9.03
_exptl_absorpt_coefficient_mu    0.010
_exptl_absorpt_correction_T_max  1.2525
_exptl_absorpt_correction_T_min  1.0208
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             229
_exptl_crystal_size_max          6.00
_exptl_crystal_size_mid          1.00
_exptl_crystal_size_min          1.00
_refine_diff_density_max         4.008
_refine_diff_density_min         -5.278
_refine_diff_density_rms         0.846
_refine_ls_extinction_coef       0.0044(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         3549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1147P)^2^+27.0736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.1974
_reflns_number_gt                3549
_reflns_number_total             3549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm1012679_si_003.cif
_cod_data_source_block           cacrfe3as3_10n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Gaussian'
changed to 'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        521.2(3)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4000893