Transformation of a Mother Crystal to a Daughter Crystal through Amorphous Phase: De-assembly of Coordination Helices upon Heating and Re-assembly through Aquation
Saha, Rajat; Dey, Sanjoy Kumar; Biswas, Susobhan; Jana, Atish Dipankar; Kumar, Sanjay; Crystal Growth & Design 13 (2013) 2135–; doi:10.1021/cg400224a

data_4507741
_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 &amp; 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
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000