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_2300700
_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             2022-12-05T17:19
_audit_creation_method           'created in GSAS-II'
_audit_update_record
'2022-12-05T17:19  Initial software-generated CIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.0252(13)
_cell_length_b                   11.9873(14)
_cell_length_c                   6.8715(6)
_cell_measurement_temperature    293
_cell_volume                     990.52(18)
_computing_data_reduction        'PowderReduceP2D 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    3.7922
_pd_block_id
2022-12-05T17:19|PTX_BaZnNCN2_2D|HoubenAndreas|POWTEX
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_dist_src/spec          60000
_pd_instr_location               ' POWTEX-detector at POWGEN, SNS, ORNL, USA'
_pd_meas_number_of_points        21943
_pd_meas_scan_method             tof
_pd_phase_name                   BaZnNCN2
_pd_proc_info_datetime           2022-12-05T17:19
_pd_proc_ls_background_function
;
Background functions: chebyshev, chebyshev function with 15 + 15 terms:
    0.072, 0.014, 0.016, -0.152, -0.052, 0.369, 0.041, -0.133, 
    0.068, -0.213, -0.059, 0.006, -0.115, 0.118, 0.103, 0.072, 
    -0.013, 0.001, 0.013, 0.016, -0.026, -0.033, 0.004, -0.004, 
    0.018, 0.040, -0.003, 0.028, -0.009, -0.043, 
;
_pd_proc_ls_pref_orient_corr
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_pd_proc_ls_profile_function
;
Houben-Jacobs-Meinerzhagen function parameters for multi-dimensional data sets (pfType = 8.0)
   similar to Von Dreele-Jorgenson-Windsor function parameters
   alpha-0,alpha-1,beta-0,beta-1,beta-q,L2A,L2B,div,DthDet,Dtt,DL,DthF,Add,W-Pixel,W-Sample,Eta
302.560526, 416.110419, 334.561780, 682.162588, 0.000000, 0.810000, 0.000000, 0.001920, 0.006780, 0.000623, 0.002000, 1.031257, 0.001480, 0.000000, 0.004330, 0.210000, 
  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        0.07831
_pd_proc_ls_prof_wR_expected     1.00000
_pd_proc_ls_prof_wR_factor       0.09857
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   0.043
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_R_Fsqd_factor         0.99999
_refine_ls_wR_factor_obs         0.09857
_reflns_d_resolution_high        0.651
_reflns_d_resolution_low         1.108
_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             1476
_cod_data_source_file            BaZnNCN2_2D.cif
_cod_data_source_block           PTX_BaZnNCN2_2D
_cod_depositor_comments
;Adding full bibliography for 2300700--2300703.cif.

 Adding full bibliography for 2300700--2300703.cif.
;
_cod_original_cell_volume        990.53(11)
_cod_database_code               2300700
_refine_ls_r_f_factor            0.99592
_gsas_proc_ls_prof_r_b_factor    0.07735
_gsas_proc_ls_prof_wr_b_factor   0.09954