Cd4Cu7As, The First Representative of a Fully Ordered, Orthorhombically Distorted MgCu2 Laves Phase
Oliver Osters; Tom Nilges; Michael Schöneich; Peer Schmidt; Jan Rothballer; Florian Pielnhofer; Richard Weihrich; Inorganic Chemistry 51 (2012) 8119–8127; doi:10.1021/ic3005213

data_4329803
_publ_contact_author_address
;
Fachgebiet Synthese und Charakterisierung innovativer Materialien 
(Dept. Chemie) 
Technische Universitaet Muenchen 
Lichtenbergstr. 4
85747 Garching 
Germany
;
_publ_contact_author_email       tom.nilges@lrz-muenchen.de
_publ_contact_author_fax         +49-(0)89-289-13762
_publ_contact_author_name        'Tom Nilges'
_publ_contact_author_phone       +49-(0)89-289-13110
_publ_section_title
;
 Cd4Cu7As, The First Representative of a Fully Ordered, Orthorhombically
 Distorted MgCu2 Laves Phase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8119
_journal_page_last               8127
_journal_paper_doi               10.1021/ic3005213
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'As1.12 Cd4 Cu6.88'
_chemical_formula_weight         970.3
_chemical_melting_point          828
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0779(8)
_cell_length_b                   7.0779(8)
_cell_length_c                   7.0779(8)
_cell_measurement_temperature    293
_cell_volume                     354.58(7)
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'IPDS Stoe 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0077
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2547
_diffrn_reflns_theta_full        31.59
_diffrn_reflns_theta_max         31.59
_diffrn_reflns_theta_min         5.01
_diffrn_source                   'rotating anode'
_diffrn_source_current           40
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    36.81
_exptl_absorpt_correction_T_max  0.5596
_exptl_absorpt_correction_T_min  0.0520
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Area (STOE, 2011)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.0853
_exptl_crystal_description       plate
_exptl_crystal_F_000             857
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.009
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.00
_refine_ls_goodness_of_fit_gt    3.00
_refine_ls_number_constraints    2
_refine_ls_number_parameters     5
_refine_ls_number_reflns         26
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.0012
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0001I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0373
_refine_ls_wR_factor_gt          0.0373
_reflns_number_gt                26
_reflns_number_total             26
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic3005213_si_002_2.cif
_cod_data_source_block           Cd4Cu6.9As1.1
_cod_original_sg_symbol_Hall     '-F 4vw 2vw'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4329803