High-pressure synthesis of an ultraincompressible and hard material ReN2 stable at ambient conditions
Bykov, Maxim; Chariton Stella; Fedotenko Timofey; Ponomareva Alena V.; Tasnadi Ferenc; Vogel Sebastian; Schnick Wolfgang; Prakapenka Vitali; Hanfland Michael; Liermann Hanns-Peter; Abrikosov Igor A.; Dubrovinskaia Natalia; Dubrovinsky Leonid; Nature Communications 10 (2019) 2994–; doi:10.1038/s41467-019-10995-3

data_1552076
_publ_section_title
;
 High-pressure synthesis of an ultraincompressible and hard material ReN2
 stable at ambient conditions
;
_journal_name_full               'Nature Communications'
_journal_page_first              2994
_journal_paper_doi               10.1038/s41467-019-10995-3
_journal_volume                  10
_journal_year                    2019
_chemical_formula_moiety         'N2 Re'
_chemical_formula_sum            'N2 Re'
_chemical_formula_weight         214.22
_chemical_name_systematic        'Rhenium nitride pernitride'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.48(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.6254(17)
_cell_length_b                   6.407(7)
_cell_length_c                   4.948(3)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.7500
_cell_measurement_theta_min      2.2200
_cell_volume                     106.95(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Pilatus 1M'
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.454
_diffrn_measured_fraction_theta_max 0.296
_diffrn_measurement_device_type  '13IDD, APS, Chicago, USA'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.2903
_diffrn_reflns_av_R_equivalents  0.0105
_diffrn_reflns_av_unetI/netI     0.0084
_diffrn_reflns_Laue_measured_fraction_full 0.454
_diffrn_reflns_Laue_measured_fraction_max 0.296
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            290
_diffrn_reflns_point_group_measured_fraction_full 0.454
_diffrn_reflns_point_group_measured_fraction_max 0.296
_diffrn_reflns_theta_full        10.031
_diffrn_reflns_theta_max         14.778
_diffrn_reflns_theta_min         2.466
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    10.757
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    13.303
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.005
_refine_diff_density_max         2.830
_refine_diff_density_min         -2.668
_refine_diff_density_rms         0.741
_refine_ls_extinction_coef       0.13(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0798P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                175
_reflns_number_total             180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            41467_2019_10995_MOESM4_ESM.cif
_cod_data_source_block           ReN2_1bar
_cod_original_cell_volume        106.96(15)
_cod_database_code               1552076
_chemical_oxdiff_formula         'Re N2'
_shelx_res_checksum              5849
_shelx_hkl_checksum              32502
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.306
_oxdiff_exptl_absorpt_empirical_full_min 0.362
_cod_database_fobs_code 1552076