Synthesis and Compressibility of Novel Nickel Carbide at Pressures of Earth’s Outer Core
Fedotenko, Timofey; Khandarkhaeva, Saiana; Dubrovinsky, Leonid; Glazyrin, Konstantin; Sedmak, Pavel; Dubrovinskaia, Natalia; Minerals 11 (2021) 516–; doi:10.3390/min11050516

data_1563177
_publ_section_title
;
 Synthesis and Compressibility of Novel Nickel Carbide at Pressures of
 Earth&#x2019;s Outer Core
;
_journal_issue                   5
_journal_name_full               Minerals
_journal_page_first              516
_journal_paper_doi               10.3390/min11050516
_journal_volume                  11
_journal_year                    2021
_chemical_compound_source        'high-pressure high-temperature synthesis'
_chemical_formula_moiety         'Ni3 C1'
_chemical_formula_structural     'Ni3 C1'
_chemical_formula_sum            'C Ni3'
_chemical_formula_weight         188.1
_chemical_name_common            'Nickel carbide (3/1)'
_chemical_name_systematic        'Nickel carbide (3/1)'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           'Jana2006 Version : 24/08/2020'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.520(3)
_cell_length_b                   5.8014(17)
_cell_length_c                   4.009(4)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.8
_cell_measurement_theta_min      3.1
_cell_volume                     105.13(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.56a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Vesta, Version 3.4.0 : 08/01/2017'
_computing_publication_material  publCIF
_computing_structure_refinement  'Jana2006, Version : 24/08/2020'
_computing_structure_solution    'Jana2006, Version : 24/08/2020'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Flat panel'
_diffrn_detector_area_resol_mean 5.0
_diffrn_detector_type            'Perkin Elmer XRD1621'
_diffrn_measured_fraction_theta_full 0.49
_diffrn_measured_fraction_theta_max 0.35
_diffrn_measurement_device_type  'customized \w-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.2895
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            366
_diffrn_reflns_theta_full        13.96
_diffrn_reflns_theta_max         17.46
_diffrn_reflns_theta_min         2.77
_diffrn_source                   synchrotron
_diffrn_source_type              'PETRAIII, Beamline P02.2'
_exptl_absorpt_coefficient_mu    4.113
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.56a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    11.884
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.002
_refine_diff_density_max         3.17
_refine_diff_density_min         -3.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.77
_refine_ls_goodness_of_fit_ref   1.34
_refine_ls_number_constraints    0
_refine_ls_number_parameters     19
_refine_ls_number_reflns         181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.0201
_refine_ls_shift/su_mean         0.0052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                83
_reflns_number_total             181
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            Ni3C_184GPa.cif
_cod_data_source_block           Ni3C_184GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        105.12(13)
_cod_original_sg_symbol_Hall     '-P -2xabc;-2yb;-2zac'
_cod_original_formula_sum        'Ni3 C'
_cod_database_code               1563177