Synthesis, Structural Characterization, and Ab Initio Study of Cu5+δIn2+xSb2-x: A New B8-Related Structure Type
Carola J. Müller; Sven Lidin; Susana Ramos de Debiaggi; Crispulo E. Deluque Toro; Armando Fernández Guillermet; Inorganic Chemistry 51 (2012) 10787–10792; doi:10.1021/ic3011794

data_4330637
_publ_section_title
;
 Synthesis, Structural Characterization, and Ab Initio Study of
 Cu5+\dIn2+xSb2-x: A New B8-Related Structure Type
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10787
_journal_page_last               10792
_journal_paper_doi               10.1021/ic3011794
_journal_volume                  51
_journal_year                    2012
_chemical_formula_analytical     Cu5+\dIn2+xSb2-x
_chemical_formula_sum            'Cu5.143 In2 Sb2'
_chemical_formula_weight         800
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_method           'Jana2006 Version : 05/01/2012'
_audit_update_record
;
2012-05-28 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.196(4)
_cell_length_b                   8.487(6)
_cell_length_c                   7.388(2)
_cell_measurement_reflns_used    1632
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.75
_cell_measurement_theta_min      4.18
_cell_volume                     639.3(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.1829
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1214
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10240
_diffrn_reflns_theta_full        32.6
_diffrn_reflns_theta_max         32.66
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    32.3
_exptl_absorpt_correction_T_max  0.487
_exptl_absorpt_correction_T_min  0.134
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    8.3082
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.027
_refine_diff_density_max         4.51
_refine_diff_density_min         -2.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.77
_refine_ls_goodness_of_fit_ref   1.59
_refine_ls_number_constraints    1
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.0453
_refine_ls_shift/su_mean         0.0038
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                819
_reflns_number_total             1177
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic3011794_si_001.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'C -2x;-2yc;2zc'
_cod_database_code               4330637
_cod_database_fobs_code          4330637