Bonding Scheme, Hydride Character, and Magnetic Paths of (HPO3)2‒Versus (SeO3)2‒Building Units in Solids
Kovrugin, Vadim M.; Gordon, Elijah E.; Kasapbasi, Esra E.; Whangbo, Myung-Hwan; Colmont, Marie; Siidra, Oleg I.; Colis, Silviu; Krivovichev, Sergey V.; Mentré, Olivier; The Journal of Physical Chemistry C 120 (2016) 1650–; doi:10.1021/acs.jpcc.5b10889

data_1542288
_publ_section_title
;
 Bonding Scheme, Hydride Character, and Magnetic Paths of (HPO3)2--Versus
 (SeO3)2--Building Units in Solids
;
_journal_issue                   3
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              1650
_journal_paper_doi               10.1021/acs.jpcc.5b10889
_journal_volume                  120
_journal_year                    2016
_chemical_formula_moiety         'Fe2 O9 Se3'
_chemical_formula_sum            'Fe2 O9 Se3'
_chemical_formula_weight         492.58
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
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_cell_formula_units_Z            2
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_cell_length_c                   7.3258(10)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.44
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_cell_volume                     393.15(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Crystal Maker (Crystal Maker, 2006)'
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_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_R_equivalents  0.0303
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
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_diffrn_reflns_theta_max         31.498
_diffrn_reflns_theta_min         2.988
_exptl_absorpt_coefficient_mu    17.603
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.161
_exptl_crystal_description       dipyramid
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0141
_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^)+0.3192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                443
_reflns_number_total             472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp5b10889_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1542288--1542289.cif.'
_cod_original_cell_volume        393.15(10)
_cod_database_code               1542288