#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:52:29 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179676 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/28/4512863.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4512863
loop_
_publ_author_name
'Shivakumar, Kilingaru I.'
'Yan, Yuncheng'
'Hughes, Colan E.'
'Apperley, David C.'
'Harris, Kenneth D. M.'
'Sanjayan, Gangadhar J.'
_publ_section_title
;
 Exploiting Powder X-ray Diffraction to Establish the Solvent-Assisted
 Solid-State Supramolecular Assembly of Pillar[5]quinone
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1583
_journal_paper_doi               10.1021/acs.cgd.5b00277
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C39 H22 Cl8 O10'
_chemical_formula_weight         934.22
_chemical_name_systematic        ' ?'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2014-10-02T18:23
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-10-02T18:23  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 89.7367(22)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   18.7686(6)
_cell_length_b                   15.2482(5)
_cell_length_c                   6.90544(25)
_cell_volume                     1976.23(12)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2014-10-02T18:23|6||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01707
_pd_meas_2theta_range_max        50.11773
_pd_meas_2theta_range_min        4.0
_pd_meas_number_of_points        2703
_pd_phase_name
'from C:/Users/yan/Documents/Rietveld/P5Q/Ring_Y_fixed_Build_6_4/mo'
_pd_proc_2theta_range_inc        0.01707
_pd_proc_2theta_range_max        50.11974
_pd_proc_2theta_range_min        4.00201
_pd_proc_info_datetime           2014-10-02T18:23:26
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 32 terms.
 Shifted Chebyshev function of 1st kind
      1:    11199.7     2:   -10397.9     3:    2623.68     4:   -232.574    
      5:    338.900     6:   -1154.81     7:    993.603     8:   -370.377    
      9:   -99.8885    10:    308.921    11:   -131.570    12:   -69.4717    
     13:    54.4292    14:   -58.3841    15:    93.0254    16:   -9.83379    
     17:   -83.3912    18:    91.4990    19:   -37.6956    20:   -37.4227    
     21:    51.5015    22:   -34.8754    23:    26.4794    24:    1.09265    
     25:   -59.9171    26:    44.2323    27:   0.618712    28:   -30.6902    
     29:    29.6590    30:   -5.98519    31:   -30.4678    32:    15.6292    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.86502  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.80455, Max=   1.54488
;
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0109
_pd_proc_ls_prof_wR_expected     0.0097
_pd_proc_ls_prof_wR_factor       0.0155
_pd_proc_number_of_points        2703
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.64
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_restraints     254
_refine_ls_R_Fsqd_factor         0.19725
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.819
_reflns_d_resolution_low         18.768
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              3
_reflns_limit_l_min              -3
_reflns_number_total             374
_cod_data_source_file            cg5b00277_si_002.cif
_cod_data_source_block           6_publ
_cod_original_cell_volume        1976.23(18)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4512863
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z
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
C C1 0.4027(8) 0.0310(7) 0.420(4) 1.0 Uiso 0.087(5) 2
C C2 0.4093(7) 0.0326(6) 0.067(4) 1.0 Uiso 0.087(5) 2
C C3 0.3436(7) -0.0205(6) 0.065(4) 1.0 Uiso 0.087(5) 2
C C4 0.3370(8) -0.0220(7) 0.418(5) 1.0 Uiso 0.087(5) 2
O O5 0.4289(15) 0.0536(12) 0.574(4) 1.0 Uiso 0.087(5) 2
O O6 0.3177(13) -0.0431(11) -0.088(5) 1.0 Uiso 0.087(5) 2
H H7 0.3119(13) -0.0409(12) 0.552(5) 1.0 Uiso 0.103(6) 2
H H8 0.4342(12) 0.0513(10) -0.068(4) 1.0 Uiso 0.103(6) 2
C C9 0.43816(32) 0.05734(35) 0.235(4) 1.0 Uiso 0.087(5) 2
C C10 0.30845(34) -0.0468(4) 0.250(5) 1.0 Uiso 0.087(5) 2
C C11 0.50478(28) 0.1121(4) 0.240(6) 1.0 Uiso 0.087(5) 2
H H12 0.5378(9) 0.0973(8) 0.113(7) 1.0 Uiso 0.103(6) 2
H H13 0.5345(10) 0.0981(9) 0.372(7) 1.0 Uiso 0.103(6) 2
C C14 0.4506(4) 0.3440(9) 0.394(4) 1.0 Uiso 0.087(5) 2
C C15 0.4504(4) 0.3445(9) 0.040(4) 1.0 Uiso 0.087(5) 2
C C16 0.4725(4) 0.2518(9) 0.047(4) 1.0 Uiso 0.087(5) 2
C C17 0.4728(4) 0.2513(9) 0.400(4) 1.0 Uiso 0.087(5) 2
O O18 0.4413(5) 0.3838(16) 0.542(5) 1.0 Uiso 0.087(5) 2
O O19 0.4822(5) 0.2112(16) -0.101(4) 1.0 Uiso 0.087(5) 2
H H20 0.4804(5) 0.2191(16) 0.538(4) 1.0 Uiso 0.103(6) 2
H H21 0.4426(5) 0.3765(16) -0.099(4) 1.0 Uiso 0.103(6) 2
C C22 0.43970(28) 0.3893(4) 0.204(4) 1.0 Uiso 0.087(5) 2
C C23 0.48349(29) 0.2071(4) 0.236(4) 1.0 Uiso 0.087(5) 2
C C24 0.41637(33) 0.4836(4) 0.198(6) 1.0 Uiso 0.087(5) 2
H H25 0.4324(8) 0.5128(11) 0.061(7) 1.0 Uiso 0.103(6) 2
H H26 0.4412(6) 0.5195(9) 0.317(7) 1.0 Uiso 0.103(6) 2
C C27 0.2280(6) 0.4934(4) 0.414(4) 1.0 Uiso 0.087(5) 2
C C28 0.2122(6) 0.4934(4) 0.063(4) 1.0 Uiso 0.087(5) 2
C C29 0.2904(7) 0.4897(4) 0.044(5) 1.0 Uiso 0.087(5) 2
C C30 0.3062(5) 0.4897(4) 0.394(5) 1.0 Uiso 0.087(5) 2
O O31 0.2005(11) 0.4951(5) 0.576(5) 1.0 Uiso 0.087(5) 2
O O32 0.3175(12) 0.4881(5) -0.117(5) 1.0 Uiso 0.087(5) 2
H H33 0.3392(9) 0.4883(4) 0.522(5) 1.0 Uiso 0.103(6) 2
H H34 0.1793(10) 0.4947(4) -0.065(4) 1.0 Uiso 0.103(6) 2
C C35 0.1817(4) 0.49526(35) 0.239(4) 1.0 Uiso 0.087(5) 2
C C36 0.33659(34) 0.48792(34) 0.219(5) 1.0 Uiso 0.087(5) 2
C C37 0.1019(4) 0.49870(35) 0.260(5) 1.0 Uiso 0.087(5) 2
H H38 0.0792(6) 0.5345(9) 0.138(6) 1.0 Uiso 0.103(6) 2
H H39 0.0880(7) 0.5318(9) 0.395(6) 1.0 Uiso 0.103(6) 2
C C40 0.0240(4) 0.2795(9) 0.4300(34) 1.0 Uiso 0.087(5) 2
C C41 0.0410(4) 0.2652(7) 0.0797(34) 1.0 Uiso 0.087(5) 2
C C42 0.0686(4) 0.3557(7) 0.0794(34) 1.0 Uiso 0.087(5) 2
C C43 0.0517(4) 0.3699(8) 0.4287(35) 1.0 Uiso 0.087(5) 2
O O44 0.0047(5) 0.2459(15) 0.581(4) 1.0 Uiso 0.087(5) 2
O O45 0.0879(5) 0.3893(14) -0.071(4) 1.0 Uiso 0.087(5) 2
H H46 0.0548(6) 0.4066(14) 0.563(4) 1.0 Uiso 0.103(6) 2
H H47 0.0381(6) 0.2285(12) -0.054(4) 1.0 Uiso 0.103(6) 2
C C48 0.01939(33) 0.2284(4) 0.246(4) 1.0 Uiso 0.087(5) 2
C C49 0.07301(34) 0.4067(4) 0.263(4) 1.0 Uiso 0.087(5) 2
C C50 -0.00769(28) 0.1356(4) 0.247(5) 1.0 Uiso 0.087(5) 2
H H51 -0.0385(9) 0.1231(7) 0.117(6) 1.0 Uiso 0.103(6) 2
H H52 -0.0412(8) 0.1252(8) 0.375(6) 1.0 Uiso 0.103(6) 2
C C53 0.1495(6) -0.0023(7) 0.426(5) 1.0 Uiso 0.087(5) 2
C C54 0.1459(8) -0.0223(7) 0.074(5) 1.0 Uiso 0.087(5) 2
C C55 0.0835(7) 0.0365(7) 0.071(4) 1.0 Uiso 0.087(5) 2
C C56 0.0872(6) 0.0566(7) 0.421(4) 1.0 Uiso 0.087(5) 2
O O57 0.1782(11) -0.0195(13) 0.578(5) 1.0 Uiso 0.087(5) 2
O O58 0.0540(13) 0.0540(13) -0.082(4) 1.0 Uiso 0.087(5) 2
H H59 0.0671(11) 0.0847(10) 0.555(4) 1.0 Uiso 0.103(6) 2
H H60 0.1659(13) -0.0504(10) -0.060(5) 1.0 Uiso 0.103(6) 2
C C61 0.17773(35) -0.0412(4) 0.242(5) 1.0 Uiso 0.087(5) 2
C C62 0.05544(32) 0.0751(4) 0.254(4) 1.0 Uiso 0.087(5) 2
C C63 0.2415(4) -0.1008(4) 0.247(7) 1.0 Uiso 0.087(5) 2
H H64 0.2416(6) -0.1427(12) 0.119(9) 1.0 Uiso 0.103(6) 2
H H65 0.2390(6) -0.1416(15) 0.377(9) 1.0 Uiso 0.103(6) 2
H H66 0.2254(14) 0.6456(12) 0.756(7) 1.0 Uiso 0.129(6) 2
Cl Cl67 0.1653(12) 0.7296(24) 0.538(5) 1.0 Uiso 0.108(5) 2
Cl Cl68 0.1643(12) 0.7375(23) 0.957(5) 1.0 Uiso 0.108(5) 2
C C69 0.2147(9) 0.7070(12) 0.751(6) 1.0 Uiso 0.108(5) 2
C C70 0.2828(10) 0.7584(12) 0.746(6) 1.0 Uiso 0.108(5) 2
Cl Cl71 0.3334(12) 0.7272(23) 0.540(5) 1.0 Uiso 0.108(5) 2
Cl Cl72 0.3321(11) 0.7366(24) 0.960(5) 1.0 Uiso 0.108(5) 2
H H73 0.2721(14) 0.8197(12) 0.739(7) 1.0 Uiso 0.129(6) 2
Cl Cl74 0.1828(27) 0.192(4) 0.741(6) 1.0 Uiso 0.183(7) 2
Cl Cl75 0.2995(24) 0.300(4) 0.750(6) 1.0 Uiso 0.183(7) 2
Cl Cl76 0.2950(16) 0.1879(31) 1.046(5) 1.0 Uiso 0.183(7) 2
Cl Cl77 0.2718(17) 0.2738(25) 0.455(5) 1.0 Uiso 0.183(7) 2
C C78 0.317(8) 0.175(10) 0.741(20) 1.0 Uiso 0.183(7) 2
C C79 0.183(8) 0.299(10) 0.780(18) 1.0 Uiso 0.183(7) 2
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
C 78.0 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
O 20.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
H 44.0 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
Cl 16.0 0.000 0.000 11.4604 0.01040 7.19640 1.16620 6.25560 18.5194 1.64550
47.7784 -9.5574 International_Tables_Vol_C
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
26970.0 0.0000371 26909.61523 26912.77930
26529.0 0.0000377 26862.30273 26866.41602
26643.0 0.0000375 26811.63086 26816.74609
26827.0 0.0000373 26758.08594 26764.26563
26711.0 0.0000374 26702.11133 26709.42383
26543.0 0.0000377 26644.10742 26652.59180
26627.0 0.0000376 26584.42969 26594.12500
26820.0 0.0000373 26523.39453 26534.37891
26486.0 0.0000378 26461.28711 26473.64453
26324.0 0.0000380 26398.36133 26412.13477
26430.0 0.0000378 26334.83398 26350.07227
26076.0 0.0000383 26270.90625 26287.70898
26093.0 0.0000383 26206.74609 26225.22266
26550.0 0.0000377 26142.49805 26162.72852
26387.0 0.0000379 26078.29492 26100.34570
26263.0 0.0000381 26014.24609 26038.22461
26175.0 0.0000382 25950.44727 25976.50000
26171.0 0.0000382 25886.97070 25915.24609
25785.0 0.0000388 25823.88086 25854.51172
26109.0 0.0000383 25761.23828 25794.36328
25988.0 0.0000385 25699.07813 25734.86719
25752.0 0.0000388 25637.43555 25676.09961
25867.0 0.0000387 25576.33008 25618.10742
25440.0 0.0000393 25515.78516 25560.94141
25547.0 0.0000391 25455.80664 25504.63867
25525.0 0.0000392 25396.39648 25449.24023
25306.0 0.0000395 25337.55664 25394.80469
25495.0 0.0000392 25279.27930 25341.39453
25349.0 0.0000394 25221.55859 25289.08789
25401.0 0.0000394 25164.37891 25237.98242
25336.0 0.0000395 25107.72852 25188.21094
24797.0 0.0000403 25051.59180 25139.94922
24979.0 0.0000400 24995.94727 25093.44531
25155.0 0.0000398 24940.77734 25049.04883
24850.0 0.0000402 24886.06250 25007.28320
24731.0 0.0000404 24831.78125 24968.97656
24916.0 0.0000401 24777.91602 24935.54297
24627.0 0.0000406 24724.43750 24909.72656
25056.0 0.0000399 24671.33203 24897.40234
24893.0 0.0000402 24618.57617 24905.42188
24395.0 0.0000410 24566.15430 24913.90234
24736.0 0.0000404 24514.03906 24838.10352
24441.0 0.0000409 24462.21875 24650.25781
24451.0 0.0000409 24410.67578 24490.34766
24467.0 0.0000409 24359.38477 24394.67969
24413.0 0.0000410 24308.34375 24329.07813
24323.0 0.0000411 24257.52344 24272.04297
24299.0 0.0000412 24206.92188 24217.82031
24364.0 0.0000410 24156.51758 24165.03516
24054.0 0.0000416 24106.30469 24113.16406
23936.0 0.0000418 24056.27344 24061.92773
23743.0 0.0000421 24006.41016 24011.16016
23986.0 0.0000417 23956.70898 23960.76172
23966.0 0.0000417 23907.16211 23910.66406
23513.0 0.0000425 23857.76367 23860.82422
23852.0 0.0000419 23808.50977 23811.20898
24011.0 0.0000416 23759.39258 23761.79297
23966.0 0.0000417 23710.41211 23712.56055
23915.0 0.0000418 23661.56641 23663.50391
23577.0 0.0000424 23612.85156 23614.60742
23581.0 0.0000424 23564.26758 23565.86523
23599.0 0.0000424 23515.81445 23517.27734
23744.0 0.0000421 23467.49414 23468.83789
23550.0 0.0000425 23419.30664 23419.30664
23354.0 0.0000428 23371.25391 23371.25391
23355.0 0.0000428 23323.33984 23323.33984
23363.0 0.0000428 23275.56445 23275.56445
23303.0 0.0000429 23227.93359 23227.93359
23503.0 0.0000425 23180.45313 23180.45313
23399.0 0.0000427 23133.11719 23133.11719
23397.0 0.0000427 23085.94141 23085.94141
23200.0 0.0000431 23038.92578 23038.92578
23172.0 0.0000432 22992.08008 22992.08008
23302.0 0.0000429 22945.39648 22945.39648
23213.0 0.0000431 22898.89453 22898.89453
22817.0 0.0000438 22852.57422 22852.57422
22893.0 0.0000437 22806.43945 22806.43945
22936.0 0.0000436 22760.49414 22760.49414
22835.0 0.0000438 22714.74609 22714.74609
22691.0 0.0000441 22669.20313 22669.20313
22835.0 0.0000438 22623.86914 22623.86914
22775.0 0.0000439 22578.74609 22578.74609
22671.0 0.0000441 22533.84180 22533.84180
22823.0 0.0000438 22489.16016 22489.16016
22733.0 0.0000440 22444.70703 22444.70703
22493.0 0.0000445 22400.48633 22400.48633
22520.0 0.0000444 22356.50391 22356.50391
22232.0 0.0000450 22312.76172 22312.76172
22307.0 0.0000448 22269.26758 22269.26758
22268.0 0.0000449 22226.01953 22226.01953
22222.0 0.0000450 22183.02734 22183.02734
22439.0 0.0000446 22140.29297 22140.29297
22254.0 0.0000449 22097.81250 22097.81250
22269.0 0.0000449 22055.59766 22055.59766
22402.0 0.0000446 22013.64648 22013.64648
22214.0 0.0000450 21971.96484 21971.96484
22197.0 0.0000451 21930.55273 21930.55273
22106.0 0.0000452 21889.40820 21889.40820
22099.0 0.0000453 21848.53906 21848.53906
21874.0 0.0000457 21807.94336 21807.94336
21768.0 0.0000459 21767.62500 21767.62500
21718.0 0.0000460 21727.58203 21727.58203
21812.0 0.0000458 21687.81250 21687.81250
21674.0 0.0000461 21648.32031 21648.32031
21627.0 0.0000462 21609.10742 21609.10742
21601.0 0.0000463 21570.16992 21570.16992
21477.0 0.0000466 21531.50781 21531.50781
21460.0 0.0000466 21493.12109 21493.12109
21460.0 0.0000466 21455.01172 21455.01172
21304.0 0.0000469 21417.17578 21417.17578
21694.0 0.0000461 21379.61133 21379.61133
21742.0 0.0000460 21342.31641 21342.31641
21456.0 0.0000466 21305.29492 21305.29492
21455.0 0.0000466 21268.53906 21268.53906
21135.0 0.0000473 21232.05078 21232.05078
21116.0 0.0000474 21195.82617 21195.82617
21354.0 0.0000468 21159.86133 21159.86133
21090.0 0.0000474 21124.15820 21124.15820
21260.0 0.0000470 21088.71289 21088.71289
21259.0 0.0000470 21053.52344 21053.52344
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3092.0 . . .
