Mode Crystallography Analysis through the Structural Phase Transition and Magnetic Critical Behavior of the Lacunar Spinel GaMo4Se8
Routledge, Kieran; Vir, Praveen; Cook, Nicholas; Murgatroyd, Philip A. E.; Ahmed, Sheikh J.; Savvin, Stanislav N.; Claridge, John B.; Alaria, Jonathan; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.1c01448

data_4003986
_publ_section_title
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 Mode Crystallography Analysis through the Structural Phase Transition and
 Magnetic Critical Behavior of the Lacunar Spinel GaMo4Se8
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_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c01448
_journal_year                    2021
_chemical_formula_analytical     N/A
_chemical_formula_iupac          GaMo4Se8
_chemical_formula_moiety         'Ga Mo4 Se8'
_chemical_formula_structural     GaMo4Se8
_chemical_formula_sum            'Ga Mo4 Se8'
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_chemical_name_common            GaMo4Se8
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_space_group_name_H-M_alt        'F -4 3 m'
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_symmetry_space_group_name_H-M   'F -4 3 m'
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_diffrn_detector                 'CCD plate'
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'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
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;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Black
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'  58 of Friedel pairs used in the refinement'
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_refine_ls_extinction_coef       0.00047(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick, 2015)'
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_refine_ls_shift/su_max          0.0077
_refine_ls_shift/su_mean         0.0022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
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_reflns_number_gt                137
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_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm1c01448_si_010.cif
_cod_data_source_block           I
_cod_original_cell_volume        1049.02(19)
_cod_original_formula_sum        'Ga1 Mo4 Se8'
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