#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:06:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179613 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/77/4507741.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_4507741
loop_
_publ_author_name
'Saha, Rajat'
'Dey, Sanjoy Kumar'
'Biswas, Susobhan'
'Jana, Atish Dipankar'
'Kumar, Sanjay'
_publ_section_title
;
 Transformation of a Mother Crystal to a Daughter Crystal through
 Amorphous Phase: De-assembly of Coordination Helices upon Heating and
 Re-assembly through Aquation
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2135
_journal_paper_doi               10.1021/cg400224a
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C7 H3 Co N O10'
_chemical_formula_weight         320.03
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2012-05-08T01:38
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-05-08T01:38  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.009(26)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.8982(32)
_cell_length_b                   14.146(5)
_cell_length_c                   9.7303(28)
_cell_measurement_temperature    293
_cell_volume                     1491.8(8)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5418
_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                     2012-05-08T01:38|RAW|raw|bruker_d8
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        60.0001
_pd_meas_2theta_range_min        7.9001
_pd_meas_number_of_points        2606
_pd_phase_name
'from C:/Documents and Settings/Sanjoy Dey/Desktop/ntreor/gsas/raw.'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        60.0001
_pd_proc_2theta_range_min        7.9001
_pd_proc_info_datetime           2012-05-08T01:38:47
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 24 terms.
 Shifted Chebyshev function of 1st kind
      1:    69201.6     2:   -21032.6     3:    6288.05     4:   -231.516    
      5:   -2401.32     6:    4817.90     7:   -2791.68     8:    1870.08    
      9:    747.352    10:   -1250.10    11:    1444.91    12:    677.210    
     13:   -476.772    14:   -386.697    15:   -172.254    16:    278.956    
     17:    192.372    18:   -1352.48    19:   -111.988    20:   -87.0297    
     21:    98.2957    22:   -348.166    23:   -80.9554    24:   -179.411    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.95966  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min= -93.86877, Max=  51.89969
;
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0245
_pd_proc_ls_prof_wR_expected     0.0038
_pd_proc_ls_prof_wR_factor       0.0395
_pd_proc_number_of_points        2606
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   10.51
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_restraints     24
_refine_ls_R_Fsqd_factor         1.11552
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.565
_reflns_d_resolution_low         9.677
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             812
_cod_data_source_file            cg400224a_si_003.cif
_cod_data_source_block           RAW_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (34
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (16 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1491.9(7)
_cod_database_code               4507741
#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
-1 -x,-y,-z
-2 +x+1/2,-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
Co CO1 0.56582 0.96326 0.2423 1.0 Uiso 0.04 4
O O1W 0.46191 1.07996 0.13164 1.0 Uiso 0.04 4
O O1 0.70815 0.97685 0.09351 1.0 Uiso 0.04 4
O O4 0.78827 0.74132 0.77036 1.0 Uiso 0.04 4
O O3 0.8677 0.60185 0.66687 1.0 Uiso 0.04 4
O O2 0.92314 0.95559 0.06727 1.0 Uiso 0.04 4
O O2W 0.44772 0.94576 0.41175 1.0 Uiso 0.04 4
C C7 0.8305 0.69398 0.66256 1.0 Uiso 0.04 4
C C2 0.95125 0.82571 0.32738 1.0 Uiso 0.04 4
C C1 0.83314 0.87072 0.26874 1.0 Uiso 0.04 4
N N1 0.71779 0.85809 0.33195 1.0 Uiso 0.04 4
C C5 0.71887 0.7992 0.45285 1.0 Uiso 0.04 4
C C6 0.82251 0.93934 0.13306 1.0 Uiso 0.04 4
C C3 0.95305 0.76843 0.45599 1.0 Uiso 0.04 4
C C4 0.83424 0.753 0.51923 1.0 Uiso 0.04 4
O O5W 0.215 0.213 -0.003 1.0 Uiso 0.04 4
O O6W 0.5047 0.36668 0.16433 1.0 Uiso 0.04 4
O O3W -0.06934 0.1032 0.42179 1.0 Uiso 0.04 4
O O4W 0.789 0.064 0.771 1.0 Uiso 0.04 4
H H2 1.01659 0.83271 0.2878 1.0 Uiso 0.06 4
H H5 0.65161 0.79026 0.48797 1.0 Uiso 0.06 4
H H3 1.02016 0.74478 0.49319 1.0 Uiso 0.06 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
Co 4.0 0.000 0.000 12.2841 4.27910 7.34090 0.27840 4.00340 13.5359 2.34880
71.1692 1.01180 International_Tables_Vol_C
O 40.0 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 28.0 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
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
H 12.0 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_3
_geom_angle_publ_flag
O4 C7 O3 124.636(11) 1_555 1_555 n
O4 C7 C4 116.559(22) 1_555 1_555 n
O3 C7 C4 118.801(14) 1_555 1_555 n
C1 C2 C3 119.184(19) 1_555 1_555 n
C2 C1 N1 121.972(18) 1_555 1_555 n
C2 C1 C6 123.178(18) 1_555 1_555 n
N1 C1 C6 114.833(18) 1_555 1_555 n
C1 N1 C5 118.600(18) 1_555 1_555 n
N1 C5 C4 122.537(18) 1_555 1_555 n
O1 C6 O2 124.187(17) 1_555 1_555 n
O1 C6 C1 116.237(19) 1_555 1_555 n
O2 C6 C1 119.576(17) 1_555 1_555 n
C2 C3 C4 119.069(18) 1_555 1_555 n
C7 C4 C5 119.752(19) 1_555 1_555 n
C7 C4 C3 121.562(18) 1_555 1_555 n
C5 C4 C3 118.547(18) 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
CO1 O1W 2.2163(5) 1_555 n
CO1 O1 2.2381(6) 1_555 n
CO1 O3 2.2396(6) 2_656 n
CO1 O2W 2.2093(6) 1_555 n
CO1 N1 2.3269(5) 1_555 n
O1W CO1 2.2163(5) 1_555 n
O1 CO1 2.2381(6) 1_555 n
O1 C6 1.3721(4) 1_555 n
O4 C7 1.36436(32) 1_555 n
O3 CO1 2.2396(6) 2_646 n
O3 C7 1.3642(4) 1_555 n
O2 C6 1.3462(4) 1_555 n
O2W CO1 2.2093(6) 1_555 n
C7 O4 1.36436(32) 1_555 n
C7 O3 1.3642(4) 1_555 n
C7 C4 1.6296(4) 1_555 n
C2 C1 1.4947(4) 1_555 n
C2 C3 1.48925(35) 1_555 n
C1 C2 1.4947(4) 1_555 n
C1 N1 1.4671(4) 1_555 n
C1 C6 1.6330(4) 1_555 n
N1 CO1 2.3269(5) 1_555 n
N1 C1 1.4671(4) 1_555 n
N1 C5 1.44053(33) 1_555 n
C5 N1 1.44053(33) 1_555 n
C5 C4 1.5018(4) 1_555 n
C6 O1 1.3721(4) 1_555 n
C6 O2 1.3462(4) 1_555 n
C6 C1 1.6330(4) 1_555 n
C3 C2 1.48925(35) 1_555 n
C3 C4 1.5065(4) 1_555 n
C4 C7 1.6296(4) 1_555 n
C4 C5 1.5018(4) 1_555 n
C4 C3 1.5065(4) 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
87438.0 0.0000114 89161.46875 89161.46875
87453.0 0.0000114 88804.48438 88804.48438
87431.0 0.0000114 88489.03125 88489.03125
87072.0 0.0000115 88212.70313 88212.70313
88146.0 0.0000113 87973.17969 87973.17969
87914.0 0.0000114 87768.26563 87768.26563
87870.0 0.0000114 87595.85938 87595.85938
87369.0 0.0000114 87453.92188 87453.92188
88278.0 0.0000113 87340.54688 87340.54688
88079.0 0.0000114 87253.89844 87253.89844
88043.0 0.0000114 87192.21875 87192.21875
88596.0 0.0000113 87153.82813 87153.82813
88650.0 0.0000113 87137.14063 87137.14063
87468.0 0.0000114 87140.64063 87140.64063
87825.0 0.0000114 87162.86719 87162.86719
88662.0 0.0000113 87202.45313 87202.45313
88529.0 0.0000113 87258.07813 87258.07813
88469.0 0.0000113 87328.50781 87328.50781
87892.0 0.0000114 87412.54688 87412.54688
88520.0 0.0000113 87509.07813 87509.07813
88428.0 0.0000113 87617.02344 87617.02344
87916.0 0.0000114 87735.38281 87735.38281
88605.0 0.0000113 87863.18750 87863.18750
88894.0 0.0000112 87999.53125 87999.53125
88322.0 0.0000113 88143.56250 88143.56250
88551.0 0.0000113 88294.45313 88294.45313
88655.0 0.0000113 88451.44531 88451.44531
88956.0 0.0000112 88613.80469 88613.80469
88392.0 0.0000113 88780.85156 88780.85156
88675.0 0.0000113 88951.94531 88951.94531
89125.0 0.0000112 89126.47656 89126.47656
88696.0 0.0000113 89303.87500 89303.87500
88716.0 0.0000113 89483.61719 89483.61719
89982.0 0.0000111 89665.17969 89665.17969
89336.0 0.0000112 89848.10156 89848.10156
88724.0 0.0000113 90031.95313 90031.95313
89109.0 0.0000112 90216.30469 90216.30469
88791.0 0.0000113 90400.78906 90400.78906
89382.0 0.0000112 90585.04688 90585.04688
89540.0 0.0000112 90768.75000 90768.75000
89383.0 0.0000112 90951.58594 90951.58594
88899.0 0.0000112 91133.28125 91133.28125
89019.0 0.0000112 91313.56250 91313.56250
89300.0 0.0000112 91492.20313 91492.20313
89815.0 0.0000111 91668.96875 91668.96875
89500.0 0.0000112 91843.67188 91843.67188
89634.0 0.0000112 92016.11719 92016.11719
89845.0 0.0000111 92186.14844 92324.51563
89820.0 0.0000111 92353.60156 92574.11719
89799.0 0.0000111 92518.35938 92762.41406
90502.0 0.0000110 92680.29688 92951.89063
90308.0 0.0000111 92839.30469 93143.43750
91200.0 0.0000110 92995.28906 93338.40625
91911.0 0.0000109 93148.17969 93539.07031
91655.0 0.0000109 93297.89844 93749.36719
92009.0 0.0000109 93444.39063 93976.58594
92721.0 0.0000108 93587.60938 94233.83594
93290.0 0.0000107 93727.51563 94543.27344
93923.0 0.0000106 93864.08594 94939.17188
95623.0 0.0000105 93997.28906 95469.43750
97068.0 0.0000103 94127.13281 96194.43750
98610.0 0.0000101 94253.59375 97181.67969
100891.0 9.91e-6 94376.69531 98492.61719
103977.0 9.62e-6 94496.42969 100153.78125
107119.0 9.34e-6 94612.82813 102122.94531
111495.0 8.97e-6 94725.89844 104295.92188
116229.0 8.60e-6 94835.67969 106526.34375
121453.0 8.23e-6 94942.19531 108541.32031
126360.0 7.91e-6 95045.49219 109847.15625
128467.0 7.78e-6 95145.60156 109927.78906
126580.0 7.90e-6 95242.57813 108675.97656
120999.0 8.26e-6 95336.46094 106500.56250
113981.0 8.77e-6 95427.30469 104016.07813
107231.0 9.33e-6 95515.17188 101719.53125
101826.0 9.82e-6 95600.10938 99877.78906
98290.0 0.0000102 95682.17969 98557.49219
96620.0 0.0000103 95761.45313 97698.21875
95344.0 0.0000105 95837.97656 97184.44531
93534.0 0.0000107 95911.82813 96898.75000
92588.0 0.0000108 95983.07031 96749.29688
93073.0 0.0000107 96051.78125 96675.77344
93235.0 0.0000107 96118.01563 96643.32813
92628.0 0.0000108 96181.84375 96633.59375
92458.0 0.0000108 96243.34375 96637.25000
91466.0 0.0000109 96302.58594 96649.46094
91441.0 0.0000109 96359.64063 96667.50781
92353.0 0.0000108 96414.57031 96513.93750
92787.0 0.0000108 96467.45313 96467.45313
92927.0 0.0000108 96518.35938 96518.35938
92528.0 0.0000108 96567.36719 96567.36719
92615.0 0.0000108 96614.53906 96614.53906
93227.0 0.0000107 96659.94531 96659.94531
93324.0 0.0000107 96703.65625 96703.65625
92876.0 0.0000108 96745.74219 96745.74219
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93708.0 0.0000107 96825.31250 96825.31250
93174.0 0.0000107 96862.92188 96862.92188
93146.0 0.0000107 96899.17969 96899.17969
93295.0 0.0000107 96934.14063 96934.14063
93324.0 0.0000107 96967.87500 96967.87500
93485.0 0.0000107 97000.42969 97000.42969
93450.0 0.0000107 97031.89063 97031.89063
94059.0 0.0000106 97062.28906 97062.28906
94239.0 0.0000106 97091.71094 97091.71094
94057.0 0.0000106 97120.18750 97120.18750
94438.0 0.0000106 97147.79688 97147.79688
94811.0 0.0000105 97174.57813 97334.26563
95157.0 0.0000105 97200.59375 97454.78906
95426.0 0.0000105 97225.88281 97508.21875
96095.0 0.0000104 97250.51563 97565.93750
96556.0 0.0000104 97274.51563 97629.21094
97753.0 0.0000102 97297.95313 97699.88281
98108.0 0.0000102 97320.85938 97780.74219
99482.0 0.0000101 97343.28125 97877.54688
100316.0 9.97e-6 97365.25781 98004.72656
101872.0 9.82e-6 97386.84375 98200.73438
104381.0 9.58e-6 97408.06250 98560.03125
106984.0 9.35e-6 97428.96875 99282.33594
110654.0 9.04e-6 97449.58594 100719.46094
115910.0 8.63e-6 97469.94531 103381.65625
123305.0 8.11e-6 97490.10156 107881.25781
132316.0 7.56e-6 97510.07031 114835.68750
144183.0 6.94e-6 97529.88281 124728.39063
160902.0 6.21e-6 97549.57031 137638.89063
182028.0 5.49e-6 97569.17188 152845.89063
200792.0 4.98e-6 97588.69531 168287.51563
210329.0 4.75e-6 97608.17969 180170.43750
201442.0 4.96e-6 97627.64063 184008.57813
176501.0 5.67e-6 97647.10938 177546.42188
150052.0 6.66e-6 97666.60156 162702.70313
127948.0 7.82e-6 97686.13281 144341.10938
114451.0 8.74e-6 97705.73438 127360.14844
106476.0 9.39e-6 97725.41406 114604.75000
102375.0 9.77e-6 97745.18750 106546.77344
100327.0 9.97e-6 97765.07031 102172.16406
98993.0 0.0000101 97785.07813 100083.32031
98598.0 0.0000101 97805.22656 99171.09375
98416.0 0.0000102 97825.52344 98778.75000
97921.0 0.0000102 97845.97656 98593.01563
97656.0 0.0000102 97866.60156 98487.93750
96726.0 0.0000103 97887.40625 98418.55469
96763.0 0.0000103 97908.39063 98369.10156
96829.0 0.0000103 97929.57031 98333.21875
96689.0 0.0000103 97950.94531 98307.50781
96574.0 0.0000104 97972.51563 98088.89844
96338.0 0.0000104 97994.28906 98093.53125
96909.0 0.0000103 98016.27344 98011.40625
96836.0 0.0000103 98038.46094 98030.75781
96879.0 0.0000103 98060.85938 98052.34375
96985.0 0.0000103 98083.46094 98074.00781
96718.0 0.0000103 98106.27344 98095.70313
97209.0 0.0000103 98129.29688 98117.40625
97298.0 0.0000103 98152.51563 98139.02344
97594.0 0.0000102 98175.94531 98160.46875
97732.0 0.0000102 98199.56250 98181.51563
97505.0 0.0000103 98223.37500 98201.77344
98026.0 0.0000102 98247.37500 98220.50000
97851.0 0.0000102 98271.55469 98236.37500
97651.0 0.0000102 98295.91406 98247.28125
98461.0 0.0000102 98320.43750 98250.08594
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53862.0 . . .
