From endohedral cluster superconductors to approximant phases: synthesis, crystal and electronic structure, and physical properties of Mo<sub>8</sub>Ga<sub>41-x</sub>Zn<sub>x</sub> and Mo<sub>7</sub>Ga<sub>52-x</sub>Zn<sub>x</sub>.
Verchenko, Valeriy Yu; Zubtsovskii, Alexander O.; Wei, Zheng; Tsirlin, Alexander A.; Dikarev, Evgeny V.; Shevelkov, Andrei V.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7853–7861; doi:10.1039/c8dt04982c

data_7701581
_publ_section_title
;
 From endohedral cluster superconductors to approximant phases: synthesis,
 crystal and electronic structure, and physical properties of
 Mo<sub>8</sub>Ga<sub>41-x</sub>Zn<sub>x</sub> and
 Mo<sub>7</sub>Ga<sub>52-x</sub>Zn<sub>x</sub>.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7853
_journal_page_last               7861
_journal_paper_doi               10.1039/c8dt04982c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'Ga24 Mo7 Zn28'
_chemical_formula_sum            'Ga24 Mo7 Zn28'
_chemical_formula_weight         4175.22
_space_group_crystal_system      cubic
_space_group_IT_number           226
_space_group_name_Hall           '-F 4a 2 3'
_space_group_name_H-M_alt        'F m -3 c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.25505/fiz.icsd.cc219cwm
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-12-18 deposited with the CCDC.	2019-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   24.8134(12)
_cell_length_b                   24.8134(12)
_cell_length_c                   24.8134(12)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.1936
_cell_measurement_theta_min      2.8438
_cell_volume                     15277.7(13)
_computing_cell_refinement       'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            30646
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.290
_diffrn_reflns_theta_min         2.844
_exptl_absorpt_coefficient_mu    35.972
_exptl_absorpt_correction_T_max  0.1626
_exptl_absorpt_correction_T_min  0.0955
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'metallic silver'
_exptl_crystal_density_diffrn    7.261
_exptl_crystal_description       block
_exptl_crystal_F_000             30048
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.096
_refine_diff_density_max         1.376
_refine_diff_density_min         -2.983
_refine_diff_density_rms         0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0109P)^2^+852.6376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1401
_reflns_number_total             1642
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04982c1.cif
_cod_data_source_block           Mo7Ga52-xZnx
_cod_original_cell_volume        15278(2)
_cod_original_sg_symbol_Hall     '-F 4c 2 3'
_cod_database_code               7701581
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.087
_shelx_estimated_absorpt_t_max   0.130
_shelx_res_checksum              66431