The Crystal and Electronic Structures of Cd3As2, the Three-Dimensional Electronic Analogue of Graphene.
Ali, Mazhar N.; Gibson, Quinn; Jeon, Sangjun; Zhou, Brian B.; Yazdani, Ali; Cava, R. J.; Inorganic chemistry 53 (2014) 4062–4067; doi:10.1021/ic403163d

data_4337945
_publ_section_title
;
 The Crystal and Electronic Structures of Cd3As2, the Three-Dimensional
 Electronic Analogue of Graphene.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4062
_journal_page_last               4067
_journal_paper_doi               10.1021/ic403163d
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration Cd3As2
_chemical_compound_source        'Cava Lab Princeton University'
_chemical_enantioexcess_bulk     0
_chemical_enantioexcess_bulk_technique ' '
_chemical_enantioexcess_crystal  0
_chemical_enantioexcess_crystal_technique ' '
_chemical_formula_analytical     'As2 Cd3'
_chemical_formula_moiety         'As2 Cd3'
_chemical_formula_sum            'As2 Cd3'
_chemical_formula_weight         487.04
_chemical_melting_point          716
_chemical_name_common            'Cadmium Arsenide'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   undef
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2014-02-18T15:01:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   12.633(3)
_cell_length_b                   12.633(3)
_cell_length_c                   25.427(7)
_cell_measurement_reflns_used    4974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     4058.0(18)
_computing_cell_refinement       SHELXL-2013
_computing_data_collection       'Bruker APEX II Software'
_computing_data_reduction        'Bruker APEX II Software'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker APEX II'
_diffrn_measurement_device_type  'Area Detector'
_diffrn_measurement_method       'Full Sphere'
_diffrn_orient_matrix_UB_11      0
_diffrn_orient_matrix_UB_12      0
_diffrn_orient_matrix_UB_13      0
_diffrn_orient_matrix_UB_21      0
_diffrn_orient_matrix_UB_22      0
_diffrn_orient_matrix_UB_23      0
_diffrn_orient_matrix_UB_31      0
_diffrn_orient_matrix_UB_32      0
_diffrn_orient_matrix_UB_33      0
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0
_diffrn_reflns_Laue_measured_fraction_max 0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            21702
_diffrn_reflns_point_group_measured_fraction_full 0
_diffrn_reflns_point_group_measured_fraction_max 0
_diffrn_reflns_reduction_process ' '
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.219
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        Bruker APEX II SADABS
;
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    6.378
_exptl_crystal_density_meas      6.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rod like'
_exptl_crystal_F_000             6720
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0
_exptl_transmission_factor_min   0
_refine_diff_density_max         1.239
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.258
_refine_ls_extinction_coef       0.0000091(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_F_calc_details        ' '
_refine_ls_F_calc_formula        ' '
_refine_ls_F_calc_precision      0
_refine_ls_goodness_of_fit_all   1.04
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0122P)^2^+20.0266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.04
_refine_ls_wR_factor_ref         0.0401
_reflns_number_total             1274
_cod_data_source_file            ic403163d_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 4337945.cif.'
_cod_original_cell_volume        4057.9(19)
_cod_original_sg_symbol_H-M      I41/acd
_cod_database_code               4337945
_shelx_estimated_absorpt_t_min   0
_shelx_estimated_absorpt_t_max   0