#------------------------------------------------------------------------------
#$Date: 2019-01-16 15:48:30 +0200 (Wed, 16 Jan 2019) $
#$Revision: 213158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/83/2108351.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_2108351
loop_
_publ_author_name
'Bernert, Thomas'
'Ley, Morten Brix'
'Ruiz-Fuertes, Javier'
'Fischer, Michael'
'Felderhoff, Michael'
'Weidenthaler, Claudia'
_publ_contact_author_address
;
Max-Planck-Institut fuer Kohlenforschung
Kaiser Wilhelm Platz 1
D-45470 Muelheim an der Ruhr
Germany
;
_publ_contact_author_email       cweiden@gwdg.de
_publ_contact_author_name        'Claudia Weidenthaler'
_publ_contact_author_phone       '+49 208 306 2181'
_publ_section_title
;
 Title (type here to add)
;
_publ_section_title_footnote     .
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           RA5011
_journal_date_accepted           2016-01-04
_journal_date_from_coeditor      2016-01-04
_journal_date_printers_first     2016-01-26
_journal_date_proofs_in          2016-03-04
_journal_date_proofs_out         2016-02-24
_journal_date_recd_electronic    2015-10-30
_journal_issue                   02
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              232
_journal_page_last               240
_journal_paper_category          FA
_journal_paper_doi               10.1107/S2052520616000093
_journal_techeditor_code         B160009
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'C4 H12 Al N'
_chemical_formula_weight         101.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_author_name               thomas
_audit_creation_date             2015-04-17T14:44
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2015-04-17T14:44  Initial CIF as created by GSAS2CIF

2015-07-14 # Formatted by publCIF
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.6602(24)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.40203(19)
_cell_length_b                   12.96634(34)
_cell_length_c                   7.28776(17)
_cell_measurement_temperature    293.2
_cell_volume                     699.41(3)
_computing_data_collection       Stoe
_computing_structure_refinement  GSAS
_computing_structure_solution    EXPO2009
_diffrn_ambient_temperature      293.2
_diffrn_detector_type            'Mythen 1K'
_diffrn_measurement_device_type  'Stoe StadiP'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.7093
_exptl_crystal_density_diffrn    0.960
_pd_block_id                     2015-04-17T14:44|AMAL|thomas|Overall
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.015
_pd_meas_2theta_range_max        60.105
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        3808
_pd_meas_scan_method             step
_pd_phase_name                   'from DEAA.cif'
_pd_proc_2theta_range_inc        0.015
_pd_proc_2theta_range_max        60.071
_pd_proc_2theta_range_min        2.966
_pd_proc_info_datetime           2015-07-22T11:26:20
_pd_proc_ls_background_function
'   GSAS Background function number 1 with 20 terms.'
_pd_proc_ls_prof_R_factor        0.0528
_pd_proc_ls_prof_wR_expected     0.0570
_pd_proc_ls_prof_wR_factor       0.0673
_pd_proc_number_of_points        3808
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.17
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_restraints     45
_refine_ls_R_Fsqd_factor         0.28094
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.709
_reflns_d_resolution_low         7.402
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              -20
_reflns_number_total             2066
_cod_data_source_file            ra5011sup1.cif
_cod_data_source_block           AMAL_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.5 from 2014-11-21 (68 times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.5 from 2014-11-21 (36 times).

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_cell_volume        699.412(31)
_cod_database_code               2108351
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x,-y+1/2,+z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
N N1 0.63442(28) 0.99081(21) 0.12835(29) 1.0 Uiso 0.0601(14) 4
C C1 0.78016(19) 0.91096(11) 0.13193(20) 1.0 Uiso 0.0601(14) 4
C C2 0.65640(19) 1.06186(11) 0.28800(19) 1.0 Uiso 0.0601(14) 4
C C3 0.83310(18) 1.12205(11) 0.29266(19) 1.0 Uiso 0.0601(14) 4
C C4 0.76494(19) 0.84991(11) 0.30853(19) 1.0 Uiso 0.0601(14) 4
Al Al1 0.39074(31) 0.93866(21) 0.1042(4) 1.0 Uiso 0.0849(14) 4
H H1 0.285 0.972 0.262 1.0 Uiso 0.0721(17) 4
H H2 0.39331 0.8337 0.04098 1.0 Uiso 0.0721(17) 4
H H3 0.64920(35) 1.01676(23) 0.4114(6) 1.0 Uiso 0.0721(17) 4
H H4 0.5449(5) 1.11652(26) 0.2865(4) 1.0 Uiso 0.0721(17) 4
H H5 0.8594(4) 1.15294(21) 0.1581(8) 1.0 Uiso 0.0721(17) 4
H H6 0.9437(5) 1.07066(25) 0.3340(4) 1.0 Uiso 0.0721(17) 4
H H7 0.82295(35) 1.18511(30) 0.3909(5) 1.0 Uiso 0.0721(17) 4
H H8 0.9115(8) 0.94816(22) 0.1264(4) 1.0 Uiso 0.0721(17) 4
H H9 0.76368(34) 0.86006(25) 0.0163(6) 1.0 Uiso 0.0721(17) 4
H H10 0.8284(4) 0.7754(4) 0.2917(4) 1.0 Uiso 0.0721(17) 4
H H11 0.6213(12) 0.83914(20) 0.3417(4) 1.0 Uiso 0.0721(17) 4
H H12 0.8328(4) 0.89210(23) 0.4207(5) 1.0 Uiso 0.0721(17) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_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_source
N 4.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
C 16.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
Al 4.0 0.000 0.000 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460
85.0886 1.11510 International_Tables_Vol_C
H 48.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
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 N1 C2 110.0(2) . . . n
C1 N1 Al1 115.6(2) . . . n
C2 N1 Al1 112.4(2) . . . n
Al1 N1 Al1 90.3(1) . . . n
N1 C1 C4 108.4(1) . . . n
N1 C1 H8 109.7(2) . . . n
N1 C1 H9 109.6(2) . . . n
C4 C1 H8 109.8(2) . . . n
C4 C1 H9 109.6(2) . . . n
H8 C1 H9 109.7(3) . . . n
N1 C2 C3 114.8(1) . . . n
N1 C2 H3 108.1(2) . . . n
N1 C2 H4 108.6(2) . . . n
C3 C2 H3 108.1(2) . . . n
C3 C2 H4 108.5(2) . . . n
H3 C2 H4 108.5(3) . . . n
C2 C3 H5 109.5(2) . . . n
C2 C3 H6 109.5(2) . . . n
C2 C3 H7 109.5(2) . . . n
H5 C3 H6 109.5(3) . . . n
H5 C3 H7 109.5(3) . . . n
H6 C3 H7 109.4(3) . . . n
C1 C4 H10 109.5(2) . . . n
C1 C4 H11 109.5(3) . . . n
C1 C4 H12 109.5(2) . . . n
H10 C4 H11 109.5(3) . . . n
H10 C4 H12 109.5(3) . . . n
H11 C4 H12 109.5(3) . . . n
N1 Al1 H1 109.4 . . . n
N1 Al1 H2 110.2 . . . n
N1 Al1 N1 89.7(1) . . . n
H1 Al1 H2 122.7 . . . n
H1 Al1 N1 120.1 . . . n
H2 Al1 N1 99.7 . . . n
Al1 N1 Al1 90.3(1) . . . n
C1 N1 C2 110.0(2) . . . n
C1 N1 Al1 115.6(2) . . . n
C2 N1 Al1 112.4(2) . . . n
N1 C1 C4 108.4(1) . . . n
N1 C1 H8 109.7(2) . . . n
N1 C1 H9 109.6(2) . . . n
C4 C1 H8 109.8(2) . . . n
C4 C1 H9 109.6(2) . . . n
H8 C1 H9 109.7(3) . . . n
N1 C2 C3 114.8(1) . . . n
N1 C2 H3 108.1(2) . . . n
N1 C2 H4 108.6(2) . . . n
C3 C2 H3 108.1(2) . . . n
C3 C2 H4 108.5(2) . . . n
H3 C2 H4 108.5(3) . . . n
C2 C3 H5 109.5(2) . . . n
C2 C3 H6 109.5(2) . . . n
C2 C3 H7 109.5(2) . . . n
H5 C3 H6 109.5(3) . . . n
H5 C3 H7 109.5(3) . . . n
H6 C3 H7 109.4(3) . . . n
C1 C4 H10 109.5(2) . . . n
C1 C4 H11 109.5(3) . . . n
C1 C4 H12 109.5(2) . . . n
H10 C4 H11 109.5(3) . . . n
H10 C4 H12 109.5(3) . . . n
H11 C4 H12 109.5(3) . . . n
N1 Al1 N1 89.7(1) . . . n
N1 Al1 H1 120.1 . . . n
N1 Al1 H2 99.7 . . . n
N1 Al1 H1 109.4 . . . n
N1 Al1 H2 110.2 . . . n
H1 Al1 H2 122.7 . . . n
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
N1 C1 1.495(3) . . n
N1 C2 1.491(3) . . n
N1 Al1 1.932(3) . . n
N1 Al1 1.933(4) . . n
C1 C4 1.516(2) . . n
C1 H8 1.086(6) . . n
C1 H9 1.076(4) . . n
C2 C3 1.523(2) . . n
C2 H3 1.075(4) . . n
C2 H4 1.088(4) . . n
C3 H5 1.079(6) . . n
C3 H6 1.095(4) . . n
C3 H7 1.090(4) . . n
C4 H10 1.082(5) . . n
C4 H11 1.102(9) . . n
C4 H12 1.100(4) . . n
Al1 H1 1.464 . . n
Al1 H2 1.437 . . n
Al1 N1 1.933(4) . . n
N1 C1 1.495(3) . . n
N1 C2 1.491(3) . . n
N1 Al1 1.932(3) . . n
C1 C4 1.516(2) . . n
C1 H8 1.086(6) . . n
C1 H9 1.076(4) . . n
C2 C3 1.523(2) . . n
C2 H3 1.075(4) . . n
C2 H4 1.088(4) . . n
C3 H5 1.079(6) . . n
C3 H6 1.095(4) . . n
C3 H7 1.090(4) . . n
C4 H10 1.082(5) . . n
C4 H11 1.102(9) . . n
C4 H12 1.100(4) . . n
Al1 H1 1.464 . . n
Al1 H2 1.437 . . n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
263.0 0.00380 273.49701 273.49655
260.0 0.00385 271.83282 271.83261
253.0 0.00395 270.31546 270.31543
259.0 0.00386 268.93954 268.93970
266.0 0.00376 267.69986 267.70020
266.0 0.00376 266.59128 266.59177
276.0 0.00362 265.60892 265.60956
243.0 0.00412 264.74780 264.74863
255.0 0.00392 264.00336 264.00433
265.0 0.00377 263.37097 263.37207
272.0 0.00368 262.84610 262.84732
262.0 0.00382 262.42447 262.42581
247.0 0.00405 262.10181 262.10327
256.0 0.00391 261.87405 261.87561
243.0 0.00412 261.73712 261.73877
267.0 0.00375 261.68716 261.68887
275.0 0.00364 261.72034 261.72214
270.0 0.00370 261.83298 261.83487
243.0 0.00412 262.02151 262.02347
269.0 0.00372 262.28247 262.28448
262.0 0.00382 262.61237 262.61444
274.0 0.00365 263.00803 263.01016
280.0 0.00357 263.46619 263.46835
277.0 0.00361 263.98373 263.98596
266.0 0.00376 264.55774 264.55997
264.0 0.00379 265.18521 265.18747
295.0 0.003390 265.86328 265.86557
287.0 0.003484 266.58923 266.59155
291.0 0.003436 267.36038 267.36273
292.0 0.003425 268.17419 268.17651
281.0 0.00356 269.02811 269.03043
266.0 0.00376 269.91968 269.92203
290.0 0.003448 270.84659 270.84894
266.0 0.00376 271.80655 271.80887
287.0 0.003484 272.79736 272.79968
313.0 0.003195 273.81689 273.81918
305.0 0.003279 274.86304 274.86533
280.0 0.00357 275.93387 275.93613
272.0 0.00368 277.02737 277.02963
279.0 0.00358 278.14178 278.14401
301.0 0.003322 279.27524 279.27744
306.0 0.003268 280.42599 280.42816
304.0 0.003289 281.59244 281.59457
302.0 0.003311 282.77292 282.77499
289.0 0.003460 283.96585 283.96793
284.0 0.00352 285.16980 285.17181
293.0 0.003413 286.38324 286.38519
263.0 0.00380 287.60480 287.60672
284.0 0.00352 288.83322 288.83511
267.0 0.00375 290.06714 290.06897
304.0 0.003289 291.30542 291.30719
278.0 0.00360 292.54678 292.54849
311.0 0.003215 293.79010 293.79178
303.0 0.003300 295.03430 295.03592
321.0 0.003115 296.27835 296.27991
314.0 0.003185 297.52127 297.52280
298.0 0.003356 298.76208 298.76355
308.0 0.003247 299.99988 300.00128
302.0 0.003311 301.23380 301.23514
334.0 0.002994 302.46298 302.46426
348.0 0.002874 303.68671 303.68793
291.0 0.003436 304.90417 304.90533
291.0 0.003436 306.11469 306.11578
274.0 0.00365 307.31754 307.31857
281.0 0.00356 308.51212 308.51309
300.0 0.003333 309.69785 309.69876
328.0 0.003049 310.87411 310.87497
328.0 0.003049 312.04037 312.04117
318.0 0.003145 313.19614 313.19684
317.0 0.003155 314.34091 314.34155
295.0 0.003390 315.47433 315.47491
290.0 0.003448 316.59586 316.59637
314.0 0.003185 317.70511 317.70560
289.0 0.003460 318.80185 318.80225
296.0 0.003378 319.88568 319.88599
308.0 0.003247 320.95624 320.95651
301.0 0.003322 322.01328 322.01349
299.0 0.003344 323.05658 323.05670
308.0 0.003247 324.08588 324.08594
319.0 0.003135 325.10092 325.10095
321.0 0.003115 326.10159 326.10156
300.0 0.003333 327.08777 327.08765
305.0 0.003279 328.05914 328.05899
293.0 0.003413 329.01572 329.01547
311.0 0.003215 329.95737 329.95706
289.0 0.003460 330.88394 330.88358
317.0 0.003155 331.79544 331.79504
312.0 0.003205 332.69180 332.69135
328.0 0.003049 333.57303 333.57251
306.0 0.003268 334.43900 334.43842
316.0 0.003165 335.28979 335.28915
299.0 0.003344 336.12540 336.12469
341.0 0.002933 336.94592 336.94516
349.0 0.002865 337.75128 337.75046
338.0 0.002959 338.54160 338.54074
335.0 0.002985 339.31696 339.31604
334.0 0.002994 340.07745 340.07648
367.0 0.002725 340.82312 340.82211
344.0 0.002907 341.55411 341.55304
330.0 0.003030 342.27057 342.26944
353.0 0.002833 342.97256 342.97141
325.0 0.003077 343.66028 343.65906
321.0 0.003115 344.33389 344.33264
331.0 0.003021 344.99350 344.99219
338.0 0.002959 345.63931 345.63797
331.0 0.003021 346.27151 346.27011
317.0 0.003155 346.89029 346.88882
329.0 0.003040 347.49579 347.49429
335.0 0.002985 348.08823 348.08673
359.0 0.002786 348.66788 348.66632
347.0 0.002882 349.23489 349.23331
321.0 0.003115 349.78955 349.78790
324.0 0.003086 350.33203 350.33035
350.0 0.002857 350.86258 350.86087
348.0 0.002874 351.38144 351.37970
362.0 0.002762 351.88885 351.88705
369.0 0.002710 352.38507 352.38324
351.0 0.002849 352.87039 352.86853
359.0 0.002786 353.34500 353.34311
352.0 0.002841 353.80917 353.80725
348.0 0.002874 354.26321 354.26126
338.0 0.002959 354.70737 354.70541
346.0 0.002890 355.14194 355.13992
354.0 0.002825 355.56714 355.56509
344.0 0.002907 355.98328 355.98123
373.0 0.002681 356.39066 356.38858
353.0 0.002833 356.78949 356.78738
347.0 0.002882 357.18015 357.17804
349.0 0.002865 357.56284 357.56070
350.0 0.002857 357.93790 357.93573
345.0 0.002899 358.30560 358.30341
367.0 0.002725 358.66620 358.66400
385.0 0.002597 359.02005 359.02029
396.0 0.002525 359.36737 359.41638
365.0 0.002740 359.70847 360.20355
370.0 0.002703 360.04364 362.53732
410.0 0.002439 360.37317 367.82346
420.0 0.002381 360.69733 376.05737
435.0 0.002299 361.01645 385.97382
438.0 0.002283 361.33078 396.67291
442.0 0.002262 361.64062 407.95129
465.0 0.002151 361.94623 419.83273
501.0 0.001996 362.24792 432.37360
472.0 0.002119 362.54596 445.63922
473.0 0.002114 362.84064 459.70416
532.0 0.001880 363.13220 474.65399
467.0 0.002141 363.42096 490.58792
511.0 0.001957 363.70715 507.62100
548.0 0.001825 363.99109 525.88806
563.0 0.001776 364.27304 545.54791
587.0 0.001704 364.55325 566.78967
622.0 0.001608 364.83197 589.84064
613.0 0.001631 365.10953 614.97632
651.0 0.001536 365.38608 642.53503
641.0 0.001560 365.66199 672.93750
676.0 0.001479 365.93744 706.71442
736.0 0.001359 366.21274 744.54749
794.0 0.001259 366.48807 787.32971
850.0 0.001176 366.76370 836.25989
882.0 0.001134 367.03992 892.99323
1014.0 0.000986 367.31693 959.89600
1109.0 0.000902 367.59494 1040.50684
1116.0 0.000896 367.87424 1140.44153
1322.0 0.000756 368.15503 1269.40759
1469.0 0.000681 368.43753 1446.78406
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107.0 0.00935 96.64201 96.71856
101.0 0.00990 95.72111 95.79701
100.0 . . .
