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_4003994
_publ_section_title
;
 Mode Crystallography Analysis through the Structural Phase Transition and
 Magnetic Critical Behavior of the Lacunar Spinel GaMo4Se8
;
_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'
_chemical_formula_weight         1085.2
_chemical_name_common            GaMo4Se8
_chemical_name_systematic        GaMo4Se8
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_space_group_name_Hall           'F -4 2 3'
_space_group_name_H-M_alt        'F -4 3 m'
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_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
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_diffrn_detector                 'Rigaku Saturn724+ detector'
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'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
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_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
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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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'  57 of Friedel pairs used in the refinement'
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_refine_ls_extinction_coef       0.00297(18)
_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)'
_refine_ls_goodness_of_fit_gt    1.48
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_refine_ls_number_parameters     13
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_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.0020
_refine_ls_shift/su_mean         0.0007
_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          0.0229
_refine_ls_wR_factor_ref         0.0230
_reflns_number_gt                121
_reflns_number_total             136
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm1c01448_si_009.cif
_cod_data_source_block           I
_cod_original_cell_volume        1061.90(19)
_cod_original_formula_sum        'Ga1 Mo4 Se8'
_cod_database_code               4003994
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