Hybrid electrons in the trimerized GaV4O8
Aguilar-Maldonado, Cintli; Mentré, Olivier; Tsirlin, Alexander A.; Ritter, Clemens; Missiul, Aleksandr; Fauth, Francois; Arévalo-López, Angel M.; Materials Horizons 8 (2021) 2325–2329; doi:10.1039/D1MH00390A

data_1563907
_publ_section_title
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 Hybrid electrons in the trimerized GaV4O8
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_journal_issue                   8
_journal_name_full               'Materials Horizons'
_journal_page_first              2325
_journal_page_last               2329
_journal_paper_doi               10.1039/D1MH00390A
_journal_volume                  8
_journal_year                    2021
_chemical_formula_sum            'Ga1.069 O8 V3.931'
_chemical_formula_weight         402.8
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_audit_update_record
;
2021-05-06 deposited with the CCDC.	2021-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.696(4)
_cell_length_b                   5.696(4)
_cell_length_c                   9.387(4)
_cell_measurement_reflns_used    8131
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      3.26
_cell_volume                     263.8(3)
_computing_cell_refinement       APEX3
_computing_data_collection       APEX3
_computing_data_reduction        APEX3
_computing_molecular_graphics    VESTA
_computing_structure_refinement  JANA2006
_computing_structure_solution    'Super flip'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8131
_diffrn_reflns_theta_full        24.14
_diffrn_reflns_theta_max         24.14
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    6.253
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.0714
_exptl_crystal_description       prism
_exptl_crystal_F_000             375
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.95
_refine_ls_abs_structure_details
'  168 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.19
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_number_constraints    4
_refine_ls_number_parameters     24
_refine_ls_number_reflns         361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.0162
_refine_ls_shift/su_mean         0.0038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0485
_reflns_number_gt                308
_reflns_number_total             361
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d1mh00390a5.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

data name '__exptl_absorpt_correction_type' was replaced with
'_exptl_absorpt_correction_type'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 

The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1563907.cif.
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_cod_database_code               1563907