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_4125187
_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 N2 Te3'
_chemical_formula_weight         651.30
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.000(3)
_cell_length_b                   12.000(3)
_cell_length_c                   13.147(4)
_cell_measurement_reflns_used    5928
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.493
_cell_measurement_theta_min      3.395
_cell_volume                     1639.5(8)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_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  0.0351
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5928
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.493
_diffrn_reflns_theta_min         3.395
_exptl_absorpt_coefficient_mu    10.708
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.958
_exptl_crystal_description       Chunks
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00017(3)
_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   1.091
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0120
_refine_ls_R_factor_gt           0.0111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0114P)^2^+2.5572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0246
_refine_ls_wR_factor_ref         0.0249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                438
_reflns_number_total             456
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b06024_si_002.cif
_cod_data_source_block           MD13E2collect_0m
_cod_depositor_comments
;

2021-10-24
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_cell_volume        1639.5(10)
_cod_database_code               4125187
_shelxl_version_number           2014-3
_shelx_res_checksum              32291
_shelx_hkl_checksum              80364