The equation of state of the <i>Pmmn</i> phase of NiSi
Lord, Oliver T.; Thomson, Andrew R.; Wann, Elizabeth T. H.; Wood, Ian G.; Dobson, David P.; Vocadlo, Lidunka; Journal of Applied Crystallography 48 (2015) 1914–1920; doi:10.1107/S1600576715020087

data_2300558
_publ_section_title
;
 The equation of state of the <i>Pmmn</i> phase of NiSi
;
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1914
_journal_page_last               1920
_journal_paper_doi               10.1107/S1600576715020087
_journal_volume                  48
_journal_year                    2015
_chemical_formula_sum            'Ni Si'
_chemical_formula_weight         86.79
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             2015-08-07T11:22
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-08-07T11:22  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.1731(5)
_cell_length_b                   3.3381(5)
_cell_length_c                   5.6049(7)
_cell_volume                     96.79(2)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.3738
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01757
_pd_meas_2theta_range_max        35.93125
_pd_meas_2theta_range_min        0.00878
_pd_meas_number_of_points        2046
_pd_phase_name
'from /Users/oliverlord/Documents/Work/Current Projects/in the Ni-S'
_pd_proc_2theta_range_inc        0.01757
_pd_proc_2theta_range_max        35.93125
_pd_proc_2theta_range_min        0.00878
_pd_proc_info_datetime           2015-08-07T11:22:50
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 14 terms.
 Shifted Chebyshev function of 1st kind
      1:    2909.61     2:    720.427     3:    134.201     4:   -179.301    
      5:    135.992     6:   -79.0348     7:    14.4127     8:   -8.63612    
      9:    6.82976    10:    5.45478    11:    8.51763    12:   -3.02808    
     13:   -9.12805    14:   0.624466    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0065
_pd_proc_ls_prof_wR_expected     0.0184
_pd_proc_ls_prof_wR_factor       0.0112
_pd_proc_number_of_points        2046
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.61
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor
;
;
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        0.847
_reflns_d_resolution_low         3.801
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_total             96
_cod_data_source_file            kc5022sup1.cif
_cod_data_source_block           OTL110213ESRF53__001_publ
_cod_original_cell_volume        96.788(9)
_cod_database_code               2300558
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000