POWTEX visits POWGEN.
Houben, Andreas; Meinerzhagen, Yannick; Nachtigall, Noah; Jacobs, Philipp; Dronskowski, Richard; Journal of applied crystallography 56 (2023) 633–642; doi:10.1107/S1600576723002819

data_2300703
_publ_section_title
;
 POWTEX visits POWGEN.
;
_journal_issue                   'Pt 3'
_journal_name_full               'Journal of applied crystallography'
_journal_page_first              633
_journal_page_last               642
_journal_paper_doi               10.1107/S1600576723002819
_journal_volume                  56
_journal_year                    2023
_chemical_formula_structural     C
_chemical_formula_sum            C
_chemical_formula_weight         12.01
_chemical_name_common            Diamond
_chemical_name_systematic        Carbon
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_date             2022-12-15T14:58
_audit_creation_method           'created in GSAS-II'
_audit_update_record
'2022-12-15T14:58  Initial software-generated CIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   3.571622(25)
_cell_length_b                   3.571622(25)
_cell_length_c                   3.571622(25)
_cell_measurement_temperature    293
_cell_volume                     45.5613(6)
_computing_data_reduction        'SNSPowderReduction in Mantid'
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_source                   'neutron spallation source'
_exptl_crystal_density_diffrn    3.5020
_pd_block_id
2022-12-15T14:58|PTX_diamond_1D|HoubenAndreas|POWTEX/POWGEN
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_dist_src/spec          60000
_pd_instr_location               ' POWTEX-detector at POWGEN, SNS, ORNL, USA'
_pd_meas_2theta_fixed            90.000
_pd_meas_number_of_points        2368
_pd_meas_scan_method             tof
_pd_phase_name                   C1
_pd_proc_info_datetime           2022-12-15T14:58
_pd_proc_ls_background_function
;
Background function: "chebyshev-1" function with 3 terms:
    0.557(3), -0.124(5), 0.100(4), 
;
_pd_proc_ls_pref_orient_corr
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_pd_proc_ls_profile_function
;
Von Dreele-Jorgenson-Windsor function parameters
   alpha, beta-0, beta-1, beta-q, sig-0, sig-1, sig-2, sig-q, X, Y:
    1.302(17)e5, 1.52(4)e5, 1.93(4)e4, -1.019(25)e5, -5.7(5)e2, -4.5(5)e3, 7.11(28)e3, 3.11(30)e3, -110(9), 70(7), 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "isotropic" model (10^6^ * delta Q/Q)
    parameters: Mustrain, G/L mix
    1000.000, 1.000, 

;
_pd_proc_ls_prof_R_factor        0.03585
_pd_proc_ls_prof_wR_expected     0.00335
_pd_proc_ls_prof_wR_factor       0.04851
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   14.568
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_R_Fsqd_factor         0.04463
_refine_ls_wR_factor_obs         0.04851
_reflns_d_resolution_high        0.302
_reflns_d_resolution_low         1.077
_reflns_limit_h_max              11
_reflns_limit_h_min              2
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_total             59
_cod_data_source_file            diamond_1D.cif
_cod_data_source_block           PTX_diamond_1D
_cod_depositor_comments
;Adding full bibliography for 2300700--2300703.cif.

 Adding full bibliography for 2300700--2300703.cif.
;
_cod_original_cell_volume        45.5613(10)
_cod_original_sg_symbol_Hall     '-F 4vw 2vw'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        C1
_cod_database_code               2300703
_refine_ls_r_f_factor            0.01616
_gsas_proc_ls_prof_r_b_factor    0.03363
_gsas_proc_ls_prof_wr_b_factor   0.04298