Structural Redetermination and Photoluminescence Properties of the Niobium Oxyphosphate (NbO)2P4O13
Schildhammer, Daniel; Fuhrmann, Gerda; Petschnig, Lucas L.; Wurst, Klaus; Vitzthum, Daniela; Seibald, Markus; Schottenberger, Herwig; Huppertz, Hubert; Inorganic Chemistry  (2017) –; doi:10.1021/acs.inorgchem.6b02891

data_4345203
_publ_section_title
;
 Structural Redetermination and Photoluminescence Properties of the
 Niobium Oxyphosphate (NbO)2P4O13
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02891
_journal_year                    2017
_chemical_formula_moiety         'Nb2 O15 P4'
_chemical_formula_sum            'Nb2 O15 P4'
_chemical_formula_weight         549.6989
_chemical_name_common            'Niobium oxo phosphate'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                98.5480(10)
_cell_angle_beta                 95.5720(10)
_cell_angle_gamma                102.9210(10)
_cell_formula_units_Z            6
_cell_length_a                   10.6642(4)
_cell_length_b                   10.8309(4)
_cell_length_c                   15.6046(5)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      70.03
_cell_measurement_theta_min      5.059
_cell_volume                     1721.27(11)
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_molecular_graphics
'DIAMOND Version 3.2i(Brandenburg & Putz, 2012'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013'
_computing_structure_solution    SHELXTL-2013/1
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            79602
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_min         2.167
_diffrn_source                   'Incoatec Microfocus'
_exptl_absorpt_coefficient_mu    2.645
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker DIFABS-2014/5'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.182
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.388
_refine_diff_density_min         -2.015
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+3.3814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8558
_reflns_number_total             12461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02891_si_001.cif
_cod_data_source_block           DS753
_cod_database_code               4345203
_shelxl_version_number           2013-4
_shelx_hkl_checksum              36415