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_2300701
_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     BaZn(NCN)2
_chemical_formula_sum            'C2 Ba N4 Zn'
_chemical_formula_weight         282.76
_chemical_name_common            'Barium Zinc Carbodiimide'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2022-12-02T14:52
_audit_creation_method           'created in GSAS-II'
_audit_update_record
'2022-12-02T14:52  Initial software-generated CIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.9532(12)
_cell_length_b                   11.9452(12)
_cell_length_c                   6.8555(6)
_cell_measurement_temperature    293
_cell_volume                     978.85(16)
_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    3.8374
_pd_block_id
2022-12-02T14:52|PTX_BaZnNCN2_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                   BaZnNCN2
_pd_proc_info_datetime           2022-12-02T14:52
_pd_proc_ls_background_function
;
Background function: "chebyshev-1" function with 3 terms:
    0.4449(23), -0.004(4), 0.0077(11), 
;
_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:
    132575.536, 147243.413, 18765.671, -97343.336, -569.697, -4545.414, 7111.475, 3120.055, -110.517, 71.232, 
  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        0.01377
_pd_proc_ls_prof_wR_expected     0.01058
_pd_proc_ls_prof_wR_factor       0.01739
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.711
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_R_Fsqd_factor         0.02907
_refine_ls_wR_factor_obs         0.01739
_reflns_d_resolution_high        0.651
_reflns_d_resolution_low         1.072
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_total             1442
_cod_data_source_file            BaZnNCN2_1D.cif
_cod_data_source_block           PTX_BaZnNCN2_1D
_cod_depositor_comments
;Adding full bibliography for 2300700--2300703.cif.

 Adding full bibliography for 2300700--2300703.cif.
;
_cod_original_cell_volume        978.86(11)
_cod_database_code               2300701
_refine_ls_r_f_factor            0.01467
_gsas_proc_ls_prof_r_b_factor    0.01346
_gsas_proc_ls_prof_wr_b_factor   0.01672