Nb2O2F3: A Reduced Niobium (III/IV) Oxyfluoride with a Complex Structural, Magnetic, and Electronic Phase Transition.
Tran, T. Thao; Gooch, Melissa; Lorenz, Bernd; Litvinchuk, Alexander P.; Sorolla, 2nd, Maurice G; Brgoch, Jakoah; Chu, Paul C. W.; Guloy, Arnold M.; Journal of the American Chemical Society 137 (2015) 636–639; doi:10.1021/ja511745q

data_4123273
_publ_section_title
;
 Nb2O2F3: A Reduced Niobium (III/IV) Oxyfluoride with a Complex
 Structural, Magnetic, and Electronic Phase Transition.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              636
_journal_page_last               639
_journal_paper_doi               10.1021/ja511745q
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'F3 Nb2 O2'
_chemical_formula_weight         274.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.7510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.70480(10)
_cell_length_b                   5.16100(10)
_cell_length_c                   12.2285(2)
_cell_measurement_reflns_used    4218
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      37.85
_cell_measurement_theta_min      3.35
_cell_volume                     358.225(11)
_computing_cell_refinement       'SAINT v7.23A (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX2 v1.0-27 (Bruker-Nonius, 2005)'
_computing_data_reduction        'SAINT v7.23A (Bruker-Nonius, 2004)'
_computing_structure_refinement  'SHELXL v5.10 (G.M. Sheldrick, 1997)'
_computing_structure_solution    'SHELXS v5.10 (G.M. Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       CCD
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0103
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            958
_diffrn_reflns_theta_full        37.85
_diffrn_reflns_theta_max         37.85
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    6.342
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.6136
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SAINT v7.23A'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate-like
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0195(6)
_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   1.240
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0128
_refine_ls_R_factor_gt           0.0121
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0147P)^2^+0.5191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0340
_refine_ls_wR_factor_ref         0.0343
_reflns_number_gt                924
_reflns_number_total             958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja511745q_si_001.cif
_cod_data_source_block           RT-Nb2O2F3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4123272--4123273.cif.
;
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               4123273