Metal nitrides grown from Ca/Li flux: Ca6Te3N2 and new nitridoferrate(I) Ca6(LixFe1-x)Te2N3.
Dickman, Matthew J.; Latturner, Susan E.; Journal of the American Chemical Society  (2016) –; doi:10.1021/jacs.6b06024

data_4125188
_publ_section_title
;
 Metal nitrides grown from Ca/Li flux: Ca6Te3N2 and new nitridoferrate(I)
 Ca6(LixFe1-x)Te2N3.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.6b06024
_journal_year                    2016
_chemical_formula_sum            'Ca6 Fe0.52 Li0.48 N3 Te2'
_chemical_formula_weight         570.33
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           84
_space_group_name_Hall           '-P 4c'
_space_group_name_H-M_alt        'P 42/m'
_symmetry_space_group_name_Hall  '-P 4c'
_symmetry_space_group_name_H-M   'P 42/m'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.718(3)
_cell_length_b                   8.718(3)
_cell_length_c                   6.719(2)
_cell_measurement_reflns_used    3736
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.325
_cell_measurement_theta_min      2.336
_cell_volume                     510.7(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3736
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_min         2.336
_diffrn_source                   'Imus microfocused'
_exptl_absorpt_coefficient_mu    9.381
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    3.709
_exptl_crystal_description       Rod
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.615
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       0.0315(13)
_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   1.400
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.400
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0194
_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^)+(0.0158P)^2^+0.5309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                687
_reflns_number_total             691
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b06024_si_002.cif
_cod_data_source_block           MD13A1_howmuchFecollect_0m
_cod_original_cell_volume        510.7(4)
_cod_database_code               4125188
_shelxl_version_number           2014-3
_shelx_res_checksum              91932
_shelx_hkl_checksum              86343