α-SrZn~5~-Type solid solution, BaZn~2.6~Cu~2.4~
Simura, Rayko; Yamane, Hisanori; Acta Crystallographica Section E 75 (2019) 1490–1493; doi:10.1107/S2056989019012532

data_2243611
_publ_section_title
;
 \a-SrZn~5~-Type solid solution, BaZn~2.6~Cu~2.4~
;
_journal_coeditor_code           VN2152
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1490
_journal_page_last               1493
_journal_paper_doi               10.1107/S2056989019012532
_journal_volume                  75
_journal_year                    2019
_chemical_formula_sum            'Ba Cu2.6 Zn2.4'
_chemical_formula_weight         459.5
_chemical_name_systematic        'barium zinc copper'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9858(3)
_cell_length_b                   5.21620(10)
_cell_length_c                   6.6804(2)
_cell_measurement_reflns_used    198
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.3204
_cell_measurement_theta_min      3.3157
_cell_volume                     452.507(19)
_computing_cell_refinement
;
APEX3 (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 1997)
;
_computing_molecular_graphics
;
<i>Crystal Maker X</i> (CrystalMaker Software, 2003)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9003
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.345
_diffrn_reflns_theta_min         3.137
_exptl_absorpt_coefficient_mu    32.868
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 1997)
;
_exptl_crystal_colour            'metallic light silver'
_exptl_crystal_density_diffrn    6.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             813.6
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.977
_refine_ls_extinction_coef       0.00318(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick 2015b
;
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         1038
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0069P)^2^+0.6738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0309
_refine_ls_wR_factor_ref         0.0322
_reflns_number_gt                956
_reflns_number_total             1038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vn2152sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Ba Cu2.60 Zn2.40'
_cod_database_code               2243611
_shelx_estimated_absorpt_t_min   0.149
_shelx_estimated_absorpt_t_max   0.235
_shelx_hkl_checksum              35376
_shelx_res_checksum              36173
_cod_database_fobs_code 2243611