A New Layered Iron Arsenide Superconductor: (Ca,Pr)FeAs2.
Yakita, Hiroyuki; Ogino, Hiraku; Okada, Tomoyuki; Yamamoto, Akiyasu; Kishio, Kohji; Tohei, Tetsuya; Ikuhara, Yuichi; Gotoh, Yoshito; Fujihisa, Hiroshi; Kataoka, Kunimitsu; Eisaki, Hiroshi; Shimoyama, Jun-Ichi; Journal of the American Chemical Society 136 (2014) 846–849; doi:10.1021/ja410845b

data_4120528
_publ_section_title
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 A New Layered Iron Arsenide Superconductor: (Ca,Pr)FeAs2.
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_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              846
_journal_page_last               849
_journal_paper_doi               10.1021/ja410845b
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'As2 Ca0.73 Fe Pr0.27'
_chemical_formula_weight         272.99
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90.788(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9163(8)
_cell_length_b                   3.8953(7)
_cell_length_c                   10.311(3)
_cell_measurement_temperature    300
_cell_volume                     157.28(6)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1414
_diffrn_reflns_av_unetI/netI     0.1326
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2518
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.95
_exptl_absorpt_coefficient_mu    30.626
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.017
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.7626
_exptl_crystal_description       platelet
_exptl_crystal_F_000             245.0871
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.005
_refine_diff_density_max         9.89
_refine_diff_density_min         -8.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    6.15
_refine_ls_number_constraints    7
_refine_ls_number_parameters     26
_refine_ls_number_reflns         402
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.116
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F))
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.157
_reflns_number_gt                402
_reflns_number_total             411
_reflns_threshold_expression     F>3\s(F)
_cod_data_source_file            ja410845b_si_001.cif
_cod_data_source_block           Ca0.73Pr0.27FeAs2
_cod_depositor_comments
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The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_formula_sum        'As2 Ca0.73 Fe1 Pr0.27'
_cod_database_code               4120528