#------------------------------------------------------------------------------
#$Date: 2021-05-06 10:09:08 +0300 (Thu, 06 May 2021) $
#$Revision: 264984 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022343.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022343
loop_
_publ_author_name
'Unoki, Kohei'
'Yoshiasa, Akira'
'Kitahara, Ginga'
'Nishiayama, Tadao'
'Tokuda, Makoto'
'Sugiyama, Kazumasa'
'Nakatsuka, Akihiko'
_publ_section_title
;
 Crystal structure refinements of stoichiometric Ni₃Se₂ and NiSe
;
_journal_coeditor_code           EP3012
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              169
_journal_page_last               175
_journal_paper_doi               10.1107/S2053229621002187
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'Ni Se'
_chemical_formula_moiety         'Ni Se'
_chemical_formula_sum            'Ni Se'
_chemical_formula_weight         137.67
_chemical_name_systematic
;
Nickel selenide
;
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.66147(10)
_cell_length_b                   3.66147(10)
_cell_length_c                   5.35766(16)
_cell_measurement_reflns_used    2443
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.7390
_cell_measurement_theta_min      3.7540
_cell_volume                     62.204(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
VESTA (Momma & Izumi, 2011)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
OLEX2 (Dolomanov et al., 2009) and
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type
'Rigaku SuperNova Single Source diffractometer with a HyPix3000 detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         39.7390
_diffrn_reflns_theta_min         3.7540
_exptl_absorpt_coefficient_mu    43.984
_exptl_absorpt_correction_T_max  0.349
_exptl_absorpt_correction_T_min  0.040
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2019)
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    7.350
_exptl_crystal_description       plate
_exptl_crystal_F_000             124
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.228
_refine_diff_density_min         -1.735
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5
_refine_ls_number_reflns         91
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0176
_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/[σ²(Fo²)+(0.0278P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0429
_reflns_number_gt                85
_reflns_number_total             91
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ep3012sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2022342--2022343.cif.'
_cod_original_cell_volume        62.204(4)
_cod_database_code               2022343
_cod_database_fobs_code          2022343
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se Se1 0.333333 0.666667 0.250000 0.00930(13) Uani d 1 . .
Ni Ni2 0.000000 0.000000 0.000000 0.01201(15) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ni2 Se1 Ni2 2_565 1_565 64.717(2) ?
Ni2 Se1 Ni2 2_565 2_665 94.0320(10) ?
Ni2 Se1 Ni2 1_565 2_665 130.0330(10) ?
Ni2 Se1 Ni2 2_565 . 130.0330(10) ?
Ni2 Se1 Ni2 1_565 . 94.0320(10) ?
Ni2 Se1 Ni2 2_665 . 130.0330(10) ?
Ni2 Se1 Ni2 2_565 1_665 130.0330(10) ?
Ni2 Se1 Ni2 1_565 1_665 94.0320(10) ?
Ni2 Se1 Ni2 2_665 1_665 64.717(2) ?
Ni2 Se1 Ni2 . 1_665 94.0320(10) ?
Ni2 Se1 Ni2 2_565 2 94.0320(10) ?
Ni2 Se1 Ni2 1_565 2 130.0330(10) ?
Ni2 Se1 Ni2 2_665 2 94.0320(10) ?
Ni2 Se1 Ni2 . 2 64.717(2) ?
Ni2 Se1 Ni2 1_665 2 130.0330(10) ?
Se1 Ni2 Se1 13_565 1_545 180.0 ?
Se1 Ni2 Se1 13_565 . 85.9680(10) ?
Se1 Ni2 Se1 1_545 . 94.0320(10) ?
Se1 Ni2 Se1 13_565 13 94.0320(10) ?
Se1 Ni2 Se1 1_545 13 85.9680(10) ?
Se1 Ni2 Se1 . 13 180.0 ?
Se1 Ni2 Se1 13_565 13_665 94.0320(10) ?
Se1 Ni2 Se1 1_545 13_665 85.9680(10) ?
Se1 Ni2 Se1 . 13_665 85.9680(10) ?
Se1 Ni2 Se1 13 13_665 94.0320(10) ?
Se1 Ni2 Se1 13_565 1_445 85.9680(10) ?
Se1 Ni2 Se1 1_545 1_445 94.0320(10) ?
Se1 Ni2 Se1 . 1_445 94.0320(10) ?
Se1 Ni2 Se1 13 1_445 85.9680(10) ?
Se1 Ni2 Se1 13_665 1_445 180.0 ?
Se1 Ni2 Ni2 13_565 2 122.3590(10) ?
Se1 Ni2 Ni2 1_545 2 57.6410(10) ?
Se1 Ni2 Ni2 . 2 57.6410(10) ?
Se1 Ni2 Ni2 13 2 122.3590(10) ?
Se1 Ni2 Ni2 13_665 2 122.3590(10) ?
Se1 Ni2 Ni2 1_445 2 57.6410(10) ?
Se1 Ni2 Ni2 13_565 2_554 57.6410(10) ?
Se1 Ni2 Ni2 1_545 2_554 122.3590(10) ?
Se1 Ni2 Ni2 . 2_554 122.3590(10) ?
Se1 Ni2 Ni2 13 2_554 57.6410(10) ?
Se1 Ni2 Ni2 13_665 2_554 57.6410(10) ?
Se1 Ni2 Ni2 1_445 2_554 122.3590(10) ?
Ni2 Ni2 Ni2 2 2_554 180.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Se1 Ni2 2_565 2.50257(5) ?
Se1 Ni2 1_565 2.50257(5) ?
Se1 Ni2 2_665 2.50257(5) ?
Se1 Ni2 . 2.50257(5) ?
Se1 Ni2 1_665 2.50257(5) ?
Se1 Ni2 2 2.50257(5) ?
Ni2 Ni2 2 2.67883(8) ?
Ni2 Ni2 2_554 2.67883(8) ?
