#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:27:03 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180435 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/04/7210491.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_7210491
loop_
_publ_author_name
'Miller, Stuart R.'
'Horcajada, Patricia'
'Serre, Christian'
_publ_section_title
;
 Small chemical causes drastic structural effects: the case of calcium
 glutarate
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1894
_journal_paper_doi               10.1039/c0ce00450b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C5 Ca O5'
_chemical_formula_weight         180.13
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.78048(6)
_cell_length_b                   18.42351(23)
_cell_length_c                   5.86807(6)
_cell_measurement_temperature    293
_cell_volume                     733.041(13)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_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.
;
_exptl_crystal_colour            'white powder'
_exptl_crystal_density_diffrn    1.632
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0159
_pd_meas_2theta_range_max        90.2064
_pd_meas_2theta_range_min        6.0
_pd_meas_number_of_points        5297
_pd_phase_name
'from C:/Documents and Settings/Stu/Bureau/hydrated Calcium glutara'
_pd_proc_2theta_range_inc        0.0159
_pd_proc_2theta_range_max        90.11684
_pd_proc_2theta_range_min        5.91044
_pd_proc_info_datetime           2009-09-29T17:15:09
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 7 with 36 terms.
Linear interpolation
1: 11421.3 2: 10014.3 3: 9492.19 4: 9789.68
5: 10649.7 6: 13040.2 7: 15799.3 8: 19514.5
9: 23884.8 10: 26627.8 11: 26288.5 12: 23049.4
13: 19718.8 14: 18518.2 15: 17226.2 16: 16418.0
17: 15356.2 18: 13306.7 19: 11722.6 20: 10233.2
21: 9839.15 22: 9447.89 23: 9119.54 24: 9095.03
25: 8908.06 26: 8689.10 27: 8335.21 28: 8049.42
29: 8001.17 30: 7792.79 31: 7660.23 32: 7553.22
33: 7344.52 34: 7302.52 35: 7262.87 36: 7357.42
;
_pd_proc_ls_peak_cutoff          0.00250
_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 0.0025 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor        0.0204
_pd_proc_ls_prof_wR_expected     0.0079
_pd_proc_ls_prof_wR_factor       0.0286
_pd_proc_number_of_points        5297
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.66
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_restraints     10
_refine_ls_R_Fsqd_factor         0.06356
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.089
_reflns_d_resolution_low         9.212
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              0
_reflns_number_total             383
_cod_data_source_file            c0ce00450b.txt
_cod_data_source_block           XYZPROF3_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (34 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (38
times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        733.041(16)
_cod_database_code               7210491
#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+1/2,-y+1/2,-z
3 -x,+y+1/2,-z+1/2
4 -x+1/2,-y,+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
Ca CA1 -0.11707(30) 0.20243(8) 0.4140(4) 1.0 Uiso 0.0060(4) 4
O O5 -0.1182(8) 0.10773(25) 1.1273(8) 1.0 Uiso 0.0120(4) 4
O O1 -0.1536(8) 0.16482(29) 0.8015(7) 1.0 Uiso 0.0120(4) 4
C C5 -0.0940(13) 0.1098(4) 0.9170(15) 1.0 Uiso 0.0167(4) 4
O O2 0.2783(6) -0.18108(30) 0.9551(9) 1.0 Uiso 0.0120(4) 4
O O3 -0.0395(5) -0.18475(29) 0.8915(14) 1.0 Uiso 0.0120(4) 4
O O4 -0.0329(6) 0.27532(25) 0.0998(10) 1.0 Uiso 0.0120(4) 4
C C1 0.1195(14) -0.1480(4) 0.8966(17) 1.0 Uiso 0.0167(4) 4
C C2 0.1250(15) -0.0699(4) 0.7807(14) 1.0 Uiso 0.0167(4) 4
C C3 -0.0005(12) -0.0249(4) 0.9239(13) 1.0 Uiso 0.0167(4) 4
C C4 0.0042(14) 0.0443(4) 0.7932(12) 1.0 Uiso 0.0167(4) 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
Ca 4.0 0.000 0.000 8.62660 10.4421 7.38730 0.65990 1.58990 85.7484 1.02110
178.437 1.37510 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
C 20.0 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
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_3
_geom_angle_publ_flag
O5 CA1 O1 116.83(18) 1_554 1_555 n
O5 CA1 O2 145.16(18) 1_554 3_556 n
O5 CA1 O2 87.35(20) 1_554 4_554 n
O5 CA1 O3 151.90(21) 1_554 3_556 n
O5 CA1 O3 81.87(22) 1_554 4_454 n
O5 CA1 O4 82.40(14) 1_554 1_555 n
O1 CA1 O2 84.96(16) 1_555 3_556 n
O1 CA1 O2 87.42(21) 1_555 4_554 n
O1 CA1 O3 81.74(18) 1_555 3_556 n
O1 CA1 O3 84.87(23) 1_555 4_454 n
O1 CA1 O4 159.52(18) 1_555 1_555 n
O2 CA1 O2 122.35(15) 3_556 4_554 n
O2 CA1 O3 50.51(8) 3_556 3_556 n
O2 CA1 O3 72.95(16) 3_556 4_454 n
O2 CA1 O4 81.86(18) 3_556 1_555 n
O2 CA1 O3 71.85(17) 4_554 3_556 n
O2 CA1 O3 162.17(18) 4_554 4_454 n
O2 CA1 O4 86.48(18) 4_554 1_555 n
O3 CA1 O3 122.63(15) 3_556 4_454 n
O3 CA1 O4 77.78(18) 3_556 1_555 n
O3 CA1 O4 105.97(22) 4_454 1_555 n
CA1 O5 C5 131.7(5) 1_556 1_555 n
CA1 O1 C5 134.3(6) 1_555 1_555 n
O5 C5 O1 120.4(8) 1_555 1_555 n
O5 C5 C4 119.6(8) 1_555 1_555 n
O1 C5 C4 120.0(9) 1_555 1_555 n
CA1 O2 CA1 108.22(21) 3_546 4_555 n
CA1 O2 C1 97.0(5) 3_546 1_555 n
CA1 O2 C1 151.0(6) 4_555 1_555 n
CA1 O3 CA1 105.59(24) 3_546 4_455 n
CA1 O3 C1 94.0(5) 3_546 1_555 n
CA1 O3 C1 155.4(5) 4_455 1_555 n
O2 C1 O3 117.6(7) 1_555 1_555 n
O2 C1 C2 121.6(10) 1_555 1_555 n
O3 C1 C2 119.4(9) 1_555 1_555 n
C1 C2 C3 104.7(8) 1_555 1_555 n
C2 C3 C4 100.3(8) 1_555 1_555 n
C5 C4 C3 114.5(9) 1_555 1_555 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CA1 CA1 3.9478(17) 2_456 n
CA1 CA1 3.9478(17) 2_556 n
CA1 O5 2.424(5) 1_554 n
CA1 O1 2.390(4) 1_555 n
CA1 O2 2.528(6) 3_556 n
CA1 O2 2.343(5) 4_554 n
CA1 O3 2.598(6) 3_556 n
CA1 O3 2.355(5) 4_454 n
CA1 O4 2.351(6) 1_555 n
CA1 C1 2.972(8) 3_556 n
O5 CA1 2.424(5) 1_556 n
O5 C5 1.246(9) 1_555 n
O1 CA1 2.390(4) 1_555 n
O1 C5 1.284(8) 1_555 n
C5 O5 1.246(9) 1_555 n
C5 O1 1.284(8) 1_555 n
C5 C4 1.559(10) 1_555 n
O2 CA1 2.528(6) 3_546 n
O2 CA1 2.343(5) 4_555 n
O2 C1 1.284(8) 1_555 n
O3 CA1 2.598(6) 3_546 n
O3 CA1 2.355(5) 4_455 n
O3 C1 1.274(9) 1_555 n
O4 CA1 2.351(6) 1_555 n
C1 CA1 2.972(8) 3_546 n
C1 O2 1.284(8) 1_555 n
C1 O3 1.274(9) 1_555 n
C1 C2 1.591(9) 1_555 n
C2 C1 1.591(9) 1_555 n
C2 C3 1.456(11) 1_555 n
C3 C2 1.456(11) 1_555 n
C3 C4 1.487(9) 1_555 n
C4 C5 1.559(10) 1_555 n
C4 C3 1.487(9) 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
0.0 0.0 12014.27246 .
0.0 0.0 12004.86035 .
0.0 0.0 11995.44824 .
2.0 0.0 11986.03613 .
0.0 0.0 11976.62402 .
0.0 0.0 11967.21094 .
0.0 0.0 11957.79883 .
0.0 0.0 11948.38672 .
0.0 0.0 11938.97461 .
0.0 0.0 11929.56152 .
12125.0 0.0 11920.14941 .
12070.0 0.0 11910.73828 .
12092.0 0.0 11901.32520 .
12114.0 0.0 11891.91309 .
12003.0 0.0 11882.50098 .
11850.0 0.0 11873.08887 .
12027.0 0.0 11863.67578 .
12045.0 0.0 11854.26367 .
11877.0 0.0 11844.85156 .
12120.0 0.0 11835.43945 .
11912.0 0.0 11826.02734 .
12059.0 0.0 11816.61523 .
11862.0 0.0 11807.20313 .
11904.0 0.0 11797.79004 .
11773.0 0.0 11788.37793 .
11920.0 0.0 11778.96582 .
11863.0 0.0 11769.55371 .
11995.0 0.0 11760.14160 .
11844.0 0.0 11750.72949 .
11812.0 0.0 11741.31738 .
11953.0 0.0 11731.90430 .
11795.0 0.0 11722.49219 .
11803.0 0.0 11713.08008 .
11875.0 0.0 11703.66797 .
11508.0 0.0 11694.25488 .
11499.0 0.0 11684.84277 .
11544.0 0.0 11675.43066 .
11695.0 0.0 11666.01855 .
11669.0 0.0 11656.60645 .
11659.0 0.0 11647.19434 .
11458.0 0.0 11637.78223 .
11736.0 0.0 11628.36914 .
11596.0 0.0 11618.95703 .
11852.0 0.0 11609.54492 .
11497.0 0.0 11600.13281 .
11492.0 0.0 11590.72070 .
11677.0 0.0 11581.30859 .
11500.0 0.0 11571.89648 .
11522.0 0.0 11562.48340 .
11546.0 0.0 11553.07129 .
11333.0 0.0 11543.65918 .
11655.0 0.0 11534.24707 .
11524.0 0.0 11524.83496 .
11649.0 0.0 11515.42285 .
11493.0 0.0 11506.01074 .
11567.0 0.0 11496.59766 .
11334.0 0.0 11487.18555 .
11413.0 0.0 11477.77344 .
11521.0 0.0 11468.36133 .
11588.0 0.0 11458.94824 .
11395.0 0.0 11449.53613 .
11381.0 0.0 11440.12402 .
11467.0 0.0 11430.71191 .
11555.0 0.0000865 11421.29980 11421.29980
11378.0 0.0000879 11411.88770 11411.88770
11418.0 0.0000876 11402.47559 11402.47559
11294.0 0.0000885 11393.06250 11393.06250
11358.0 0.0000880 11383.65039 11383.65039
11274.0 0.0000887 11374.23828 11374.23828
11308.0 0.0000884 11364.82617 11364.82617
11279.0 0.0000887 11355.41406 11355.41406
11404.0 0.0000877 11346.00195 11346.00195
11265.0 0.0000888 11336.58984 11336.58984
11276.0 0.0000887 11327.17676 11327.17676
11437.0 0.0000874 11317.76465 11317.76465
11242.0 0.0000890 11308.35254 11308.35254
11269.0 0.0000887 11298.94043 11298.94043
11245.0 0.0000889 11289.52734 11289.52734
11167.0 0.0000895 11280.11523 11280.11523
11430.0 0.0000875 11270.70313 11270.70313
11197.0 0.0000893 11261.29102 11261.29102
11280.0 0.0000887 11251.87891 11251.87891
11156.0 0.0000896 11242.46680 11242.46680
11104.0 0.0000901 11233.05469 11233.05469
11192.0 0.0000893 11223.64160 11223.64160
11174.0 0.0000895 11214.22949 11214.22949
11097.0 0.0000901 11204.81738 11204.81738
11089.0 0.0000902 11195.40527 11195.40527
11204.0 0.0000893 11185.99316 11185.99316
11092.0 0.0000902 11176.58105 11176.58105
11175.0 0.0000895 11167.16895 11167.16895
11196.0 0.0000893 11157.75586 11157.75586
11163.0 0.0000896 11148.34375 11148.34375
11060.0 0.0000904 11138.93164 11138.93164
11109.0 0.0000900 11129.51953 11129.51953
10865.0 0.0000920 11120.10645 11120.10645
11039.0 0.0000906 11110.69434 11110.69434
11207.0 0.0000892 11101.28223 11101.28223
10924.0 0.0000915 11091.87012 11091.87012
10961.0 0.0000912 11082.45801 11082.45801
10931.0 0.0000915 11073.04590 11073.04590
10961.0 0.0000912 11063.63281 11063.63281
11071.0 0.0000903 11054.22070 11054.22070
10796.0 0.0000926 11044.80859 11044.80859
10893.0 0.0000918 11035.39648 11035.39648
10773.0 0.0000928 11025.98438 11025.98438
10879.0 0.0000919 11016.57227 11016.57227
11023.0 0.0000907 11007.16016 11007.16016
10929.0 0.0000915 10997.74805 10997.74805
11084.0 0.0000902 10988.33496 10988.33496
10890.0 0.0000918 10978.92285 10978.92285
11062.0 0.0000904 10969.51074 10969.51074
10888.0 0.0000918 10960.09863 10960.09863
10987.0 0.0000910 10950.68555 10950.68555
10930.0 0.0000915 10941.27344 10941.27344
10753.0 0.0000930 10931.86133 10931.86133
10782.0 0.0000927 10922.44922 10922.44922
10799.0 0.0000926 10913.03711 10913.03711
10741.0 0.0000931 10903.62500 10903.62500
10820.0 0.0000924 10894.21191 10894.21191
10879.0 0.0000919 10884.79980 10884.79980
10910.0 0.0000917 10875.38770 10875.38770
10888.0 0.0000918 10865.97559 10865.97559
10876.0 0.0000919 10856.56348 10856.56348
10703.0 0.0000934 10847.15137 10847.15137
10817.0 0.0000924 10837.73926 10837.73926
10595.0 0.0000944 10828.32715 10828.32715
10786.0 0.0000927 10818.91406 10818.91406
10637.0 0.0000940 10809.50195 10809.50195
10793.0 0.0000927 10800.08984 10800.08984
10729.0 0.0000932 10790.67773 10790.67773
10770.0 0.0000929 10781.26563 10781.26563
10736.0 0.0000931 10771.85352 10771.85352
10688.0 0.0000936 10762.44141 10762.44141
10747.0 0.0000930 10753.02832 10753.02832
10812.0 0.0000925 10743.61621 10743.61621
10599.0 0.0000943 10734.20410 10734.20410
10777.0 0.0000928 10724.79199 10724.79199
10670.0 0.0000937 10715.37891 10715.37891
10650.0 0.0000939 10705.96680 10705.96680
10652.0 0.0000939 10696.55469 10696.55469
10707.0 0.0000934 10687.14258 10687.14258
10601.0 0.0000943 10677.73047 10677.73047
10650.0 0.0000939 10668.31836 10668.31836
10694.0 0.0000935 10658.90527 10658.90527
10623.0 0.0000941 10649.49316 10649.49316
10736.0 0.0000931 10640.08105 10640.08105
10582.0 0.0000945 10630.66895 10630.66895
10488.0 0.0000953 10621.25684 10621.25684
10515.0 0.0000951 10611.84375 10611.84375
10623.0 0.0000941 10602.43164 10602.43164
10691.0 0.0000935 10593.01953 10593.01953
10768.0 0.0000929 10583.60742 10583.60742
10790.0 0.0000927 10574.19531 10574.19531
10566.0 0.0000946 10564.78320 10564.78320
10624.0 0.0000941 10555.37012 10555.37012
10401.0 0.0000961 10545.95801 10545.95801
10598.0 0.0000944 10536.54688 10536.54688
10629.0 0.0000941 10527.13477 10527.13477
10465.0 0.0000956 10517.72070 10517.72070
10553.0 0.0000948 10508.30859 10508.30859
10615.0 0.0000942 10498.89746 10498.89746
10450.0 0.0000957 10489.48535 10489.48535
10542.0 0.0000949 10480.07227 10480.07227
10668.0 0.0000937 10470.66016 10470.66016
10481.0 0.0000954 10461.24805 10461.24805
10497.0 0.0000953 10451.83594 10451.83594
10637.0 0.0000940 10442.42383 10442.42383
10729.0 0.0000932 10433.01172 10433.01172
10321.0 0.0000969 10423.59863 10423.59863
10618.0 0.0000942 10414.18652 10414.18652
10659.0 0.0000938 10404.77441 10404.77441
10489.0 0.0000953 10395.36230 10395.36230
10581.0 0.0000945 10385.95020 10385.95020
10546.0 0.0000948 10376.53711 10376.53711
10585.0 0.0000945 10367.12500 10367.12500
10640.0 0.0000940 10357.71289 10357.71289
10679.0 0.0000936 10348.30078 10348.30078
10531.0 0.0000950 10338.88867 10338.88867
10388.0 0.0000963 10329.47656 10329.47656
10528.0 0.0000950 10320.06348 10320.06348
10526.0 0.0000950 10310.65137 10310.65137
10552.0 0.0000948 10301.23926 10301.23926
10732.0 0.0000932 10291.82715 10291.82715
10500.0 0.0000952 10282.41406 10282.41406
10681.0 0.0000936 10273.00195 10273.00195
10595.0 0.0000944 10263.58984 10263.58984
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8166.0 . . .
