#------------------------------------------------------------------------------
#$Date: 2023-07-06 21:22:10 +0300 (Thu, 06 Jul 2023) $
#$Revision: 285062 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300703.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300703
loop_
_publ_author_name
'Houben, Andreas'
'Meinerzhagen, Yannick'
'Nachtigall, Noah'
'Jacobs, Philipp'
'Dronskowski, Richard'
_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
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 1/4+x,1/4+y,-z
5 -z,1/4+x,1/4+y
6 1/4+y,-z,1/4+x
7 1/4-z,1/2+x,3/4-y
8 3/4-y,1/4-z,1/2+x
9 1/2+y,1/4-z,3/4-x
10 3/4-x,1/2+y,1/4-z
11 1/4-z,3/4-x,1/2+y
12 1/2+x,3/4-y,1/4-z
13 y,x,z
14 z,y,x
15 x,z,y
16 1/4+y,1/4+x,-z
17 -z,1/4+y,1/4+x
18 1/4+x,-z,1/4+y
19 1/4-z,1/2+y,3/4-x
20 3/4-x,1/4-z,1/2+y
21 1/2+x,1/4-z,3/4-y
22 3/4-y,1/2+x,1/4-z
23 1/4-z,3/4-y,1/2+x
24 1/2+y,3/4-x,1/4-z
25 -x,-y,-z
26 -z,-x,-y
27 -y,-z,-x
28 3/4-x,3/4-y,z
29 z,3/4-x,3/4-y
30 3/4-y,z,3/4-x
31 3/4+z,1/2-x,1/4+y
32 1/4+y,3/4+z,1/2-x
33 1/2-y,3/4+z,1/4+x
34 1/4+x,1/2-y,3/4+z
35 3/4+z,1/4+x,1/2-y
36 1/2-x,1/4+y,3/4+z
37 -y,-x,-z
38 -z,-y,-x
39 -x,-z,-y
40 3/4-y,3/4-x,z
41 z,3/4-y,3/4-x
42 3/4-x,z,3/4-y
43 3/4+z,1/2-y,1/4+x
44 1/4+x,3/4+z,1/2-y
45 1/2-x,3/4+z,1/4+y
46 1/4+y,1/2-x,3/4+z
47 3/4+z,1/4+y,1/2-x
48 1/2-y,1/4+x,3/4+z
49 x,1/2+y,1/2+z
50 z,1/2+x,1/2+y
51 y,1/2+z,1/2+x
52 1/4+x,3/4+y,1/2-z
53 -z,3/4+x,3/4+y
54 1/4+y,1/2-z,3/4+x
55 1/4-z,x,1/4-y
56 3/4-y,3/4-z,x
57 1/2+y,3/4-z,1/4-x
58 3/4-x,y,3/4-z
59 1/4-z,1/4-x,y
60 1/2+x,1/4-y,3/4-z
61 y,1/2+x,1/2+z
62 z,1/2+y,1/2+x
63 x,1/2+z,1/2+y
64 1/4+y,3/4+x,1/2-z
65 -z,3/4+y,3/4+x
66 1/4+x,1/2-z,3/4+y
67 1/4-z,y,1/4-x
68 3/4-x,3/4-z,y
69 1/2+x,3/4-z,1/4-y
70 3/4-y,x,3/4-z
71 1/4-z,1/4-y,x
72 1/2+y,1/4-x,3/4-z
73 -x,1/2-y,1/2-z
74 -z,1/2-x,1/2-y
75 -y,1/2-z,1/2-x
76 3/4-x,1/4-y,1/2+z
77 z,1/4-x,1/4-y
78 3/4-y,1/2+z,1/4-x
79 3/4+z,-x,3/4+y
80 1/4+y,1/4+z,-x
81 1/2-y,1/4+z,3/4+x
82 1/4+x,-y,1/4+z
83 3/4+z,3/4+x,-y
84 1/2-x,3/4+y,1/4+z
85 -y,1/2-x,1/2-z
86 -z,1/2-y,1/2-x
87 -x,1/2-z,1/2-y
88 3/4-y,1/4-x,1/2+z
89 z,1/4-y,1/4-x
90 3/4-x,1/2+z,1/4-y
91 3/4+z,-y,3/4+x
92 1/4+x,1/4+z,-y
93 1/2-x,1/4+z,3/4+y
94 1/4+y,-x,1/4+z
95 3/4+z,3/4+y,-x
96 1/2-y,3/4+x,1/4+z
97 1/2+x,y,1/2+z
98 1/2+z,x,1/2+y
99 1/2+y,z,1/2+x
100 3/4+x,1/4+y,1/2-z
101 1/2-z,1/4+x,3/4+y
102 3/4+y,-z,3/4+x
103 3/4-z,1/2+x,1/4-y
104 1/4-y,1/4-z,x
105 y,1/4-z,1/4-x
106 1/4-x,1/2+y,3/4-z
107 3/4-z,3/4-x,y
108 x,3/4-y,3/4-z
109 1/2+y,x,1/2+z
110 1/2+z,y,1/2+x
111 1/2+x,z,1/2+y
112 3/4+y,1/4+x,1/2-z
113 1/2-z,1/4+y,3/4+x
114 3/4+x,-z,3/4+y
115 3/4-z,1/2+y,1/4-x
116 1/4-x,1/4-z,y
117 x,1/4-z,1/4-y
118 1/4-y,1/2+x,3/4-z
119 3/4-z,3/4-y,x
120 y,3/4-x,3/4-z
121 1/2-x,-y,1/2-z
122 1/2-z,-x,1/2-y
123 1/2-y,-z,1/2-x
124 1/4-x,3/4-y,1/2+z
125 1/2+z,3/4-x,1/4-y
126 1/4-y,z,1/4-x
127 1/4+z,1/2-x,3/4+y
128 3/4+y,3/4+z,-x
129 -y,3/4+z,3/4+x
130 3/4+x,1/2-y,1/4+z
131 1/4+z,1/4+x,-y
132 -x,1/4+y,1/4+z
133 1/2-y,-x,1/2-z
134 1/2-z,-y,1/2-x
135 1/2-x,-z,1/2-y
136 1/4-y,3/4-x,1/2+z
137 1/2+z,3/4-y,1/4-x
138 1/4-x,z,1/4-y
139 1/4+z,1/2-y,3/4+x
140 3/4+x,3/4+z,-y
141 -x,3/4+z,3/4+y
142 3/4+y,1/2-x,1/4+z
143 1/4+z,1/4+y,-x
144 -y,1/4+x,1/4+z
145 1/2+x,1/2+y,z
146 1/2+z,1/2+x,y
147 1/2+y,1/2+z,x
148 3/4+x,3/4+y,-z
149 1/2-z,3/4+x,1/4+y
150 3/4+y,1/2-z,1/4+x
151 3/4-z,x,3/4-y
152 1/4-y,3/4-z,1/2+x
153 y,3/4-z,3/4-x
154 1/4-x,y,1/4-z
155 3/4-z,1/4-x,1/2+y
156 x,1/4-y,1/4-z
157 1/2+y,1/2+x,z
158 1/2+z,1/2+y,x
159 1/2+x,1/2+z,y
160 3/4+y,3/4+x,-z
161 1/2-z,3/4+y,1/4+x
162 3/4+x,1/2-z,1/4+y
163 3/4-z,y,3/4-x
164 1/4-x,3/4-z,1/2+y
165 x,3/4-z,3/4-y
166 1/4-y,x,1/4-z
167 3/4-z,1/4-y,1/2+x
168 y,1/4-x,1/4-z
169 1/2-x,1/2-y,-z
170 1/2-z,1/2-x,-y
171 1/2-y,1/2-z,-x
172 1/4-x,1/4-y,z
173 1/2+z,1/4-x,3/4-y
174 1/4-y,1/2+z,3/4-x
175 1/4+z,-x,1/4+y
176 3/4+y,1/4+z,1/2-x
177 -y,1/4+z,1/4+x
178 3/4+x,-y,3/4+z
179 1/4+z,3/4+x,1/2-y
180 -x,3/4+y,3/4+z
181 1/2-y,1/2-x,-z
182 1/2-z,1/2-y,-x
183 1/2-x,1/2-z,-y
184 1/4-y,1/4-x,z
185 1/2+z,1/4-y,3/4-x
186 1/4-x,1/2+z,3/4-y
187 1/4+z,-y,1/4+x
188 3/4+x,1/4+z,1/2-y
189 -x,1/4+z,1/4+y
190 3/4+y,-x,3/4+z
191 1/4+z,3/4+y,1/2-x
192 -y,3/4+x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
C1 C 0.12500 0.12500 0.12500 1.000 Uiso 0.00050(3) 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_length_neutron
_atom_type_scat_source
C 8 2.31 1.02 1.5886 0.865 20.8439 10.2075 0.5687 51.6512 0.2156 0.6648
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 C1 C1 109.471 4_555 1_555 5_555 yes
C1 C1 C1 109.471 4_555 1_555 6_555 yes
C1 C1 C1 109.471 5_555 1_555 6_555 yes
C1 C1 C1 109.471 4_555 1_555 25_555 yes
C1 C1 C1 109.471 5_555 1_555 25_555 yes
C1 C1 C1 109.471 6_555 1_555 25_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C1 1.54656 1_555 4_555 yes
C1 C1 1.54656 1_555 5_555 yes
C1 C1 1.54656 1_555 6_555 yes
C1 C1 1.54656 1_555 25_555 yes
loop_
_pd_meas_time_of_flight
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
6782.49845 1.19234935 0.96248691 0.78123757 27135.88
6789.27557 1.21320494 0.99593959 0.78089928 26672.26
6796.05947 1.21266305 1.04194677 0.78056081 26692.71
6802.85015 1.25126461 1.10825658 0.78022217 25882.96
6809.64761 1.30840533 1.20985526 0.77988336 24770.95
6816.45186 1.4261609 1.37537451 0.77954438 22747.04
6823.26292 1.68449423 1.65340017 0.77920523 19280.21
6830.08078 2.09509875 2.10463513 0.77886591 15521.58
6836.90545 2.57700711 2.71101603 0.77852642 12637.17
6843.73694 2.85388262 3.09119759 0.77818676 11429.1
6850.57525 2.66548767 2.7930571 0.77784692 12257.59
6857.42040 2.22328488 2.22619455 0.77750692 14721.84
6864.27239 1.81398271 1.81211453 0.77716675 18077.31
6871.13123 1.54852309 1.59064198 0.77682641 21217.11
6877.99692 1.43565514 1.51235572 0.7764859 22930.41
6884.86946 1.45222586 1.54850146 0.77614523 22714.52
6891.74888 1.5797903 1.71033115 0.77580438 20923.28
6898.63517 1.91710071 2.04954052 0.77546337 17277.89
6905.52834 2.52140894 2.6338184 0.77512218 13164.76
6912.42840 3.18043529 3.40441408 0.77478083 10459.34
6919.33535 3.48472424 3.81007094 0.77443931 9566.92
6926.24921 3.16773727 3.3236743 0.77409762 10547.65
6933.16997 2.5262742 2.53165494 0.77375577 13255.59
6940.09765 1.93389201 1.94010823 0.77341374 17355.1
6947.03225 1.55948211 1.58140594 0.77307155 21570.45
6953.97378 1.34413667 1.37741171 0.77272919 25082.7
6960.92225 1.24533281 1.26263702 0.77238667 27133.44
6967.87766 1.19612141 1.19843077 0.77204398 28312.59
6974.84001 1.16468343 1.16584801 0.77170112 29140.71
6981.80933 1.15043395 1.15613521 0.77135809 29565.59
6988.78561 1.15584033 1.16697135 0.7710149 29490.25
6995.76886 1.17594342 1.20003395 0.77067154 29047.41
7002.75909 1.22034746 1.26211079 0.77032802 28049.06
7009.75630 1.28359649 1.36930251 0.76998433 26722.18
7016.76050 1.42527735 1.55612214 0.76964048 24115.21
7023.77171 1.70046316 1.88723581 0.76929646 20253.67
7030.78992 2.29040171 2.45820846 0.76895227 15067.27
7037.81514 3.16276308 3.34412914 0.76860792 10933.14
7044.84738 4.03952741 4.34443915 0.76826341 8577.02
7051.88664 4.26441653 4.6045661 0.76791873 8140.55
7058.93295 3.67131581 3.78754047 0.76757388 9473.94
7065.98629 2.7805607 2.7900803 0.76722888 12532.86
7073.04668 2.04184993 2.08834637 0.7668837 17099.41
7080.11412 1.60303111 1.67273339 0.76653837 21821.15
7087.18863 1.36914995 1.44451167 0.76619287 25596.25
7094.27020 1.26702954 1.32798759 0.7658472 27710.23
7101.35885 1.24225528 1.28597023 0.76550138 28314.58
7108.45459 1.29482933 1.31154201 0.76515539 27214.28
7115.55741 1.41709043 1.41339447 0.76480924 24911.05
7122.66733 1.60493134 1.58683391 0.76446292 22034.67
7129.78436 1.73905215 1.7335294 0.76411645 20371.31
7136.90850 1.70436594 1.6677716 0.76376981 20822.67
7144.03975 1.55998392 1.44772817 0.76342301 22790.17
7151.17813 1.35121467 1.25008183 0.76307604 26358.04
7158.32365 1.22049747 1.12049392 0.76272892 29233.08
7165.47630 1.15398092 1.04442872 0.76238163 30973.85
7172.63610 1.11046823 1.0014011 0.76203419 32246.15
7179.80306 1.09364982 0.97715289 0.76168658 32802.43
7186.97717 1.08387382 0.96407649 0.76133881 33160.19
7194.15846 1.08343565 0.95874441 0.76099088 33236.42
7201.34692 1.0834537 0.95987731 0.76064279 33299.21
7208.54256 1.08361373 0.96741169 0.76029454 33358.35
7215.74539 1.08787975 0.98231869 0.75994613 33291.59
7222.95543 1.10073973 1.00700621 0.75959757 32966.39
7230.17266 1.13086739 1.0467931 0.75924884 32150.49
7237.39711 1.17394991 1.11296233 0.75889995 31031.27
7244.62877 1.26907895 1.22855802 0.7585509 28762.02
7251.86766 1.44768249 1.43119088 0.7582017 25264.05
7259.11378 1.78782601 1.76273322 0.75785234 20498.88
7266.36715 2.2160456 2.21572736 0.75750281 16571.65
7273.62776 2.50298569 2.571538 0.75715313 14702.3
7280.89563 2.42316468 2.45933138 0.75680329 15218.52
7288.17076 2.06563815 2.03485968 0.7564533 17890.44
7295.45315 1.67970971 1.66185198 0.75610315 22047.73
7302.74283 1.43135512 1.43568684 0.75575284 25928.15
7310.03979 1.30092029 1.33245195 0.75540237 28587.91
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