Direct structure elucidation by powder X-ray diffraction of a metal-organic framework material prepared by solvent-free grinding.
Fujii, Kotaro; Lazuen Garay, Ana; Hill, Janeen; Sbircea, Elena; Pan, Zhigang; Xu, Mingcan; Apperley, David C.; James, Stuart L.; Harris, Kenneth D. M.; Chemical communications (Cambridge, England) 46 (2010) 7572–7574; doi:10.1039/c0cc02635b

data_7113063
_publ_section_title
;
 Direct structure elucidation by powder X-ray diffraction of a
 metal-organic framework material prepared by solvent-free grinding.
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7572
_journal_page_last               7574
_journal_paper_doi               10.1039/c0cc02635b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C9 H6 N O4 Zn'
_chemical_formula_weight         257.53
_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             2010-02-09T16:13
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-02-09T16:13 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 105.746(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   13.3226(8)
_cell_length_b                   11.3815(5)
_cell_length_c                   13.9942(8)
_cell_volume                     2042.3(2)
_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                     2010-02-09T16:13|ZN-COMPLEX|Kotaro_Fujii|D8
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01702
_pd_meas_2theta_range_max        69.99817
_pd_meas_2theta_range_min        4.01702
_pd_phase_name                   'from C:/data/QUB/Zn-complex/Rietveld/1.cif'
_pd_proc_2theta_range_inc        0.01702
_pd_proc_2theta_range_max        70.02885
_pd_proc_2theta_range_min        4.04771
_pd_proc_info_datetime           2010-02-09T16:13:51
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 7 with 36 terms.
Linear interpolation
1: 3129.73 2: 2481.22 3: 2202.99 4: 2004.76
5: 2143.13 6: 2416.33 7: 2028.90 8: 1740.74
9: 1526.25 10: 1527.94 11: 1114.29 12: 1069.55
13: 1022.29 14: 958.145 15: 957.191 16: 894.440
17: 826.577 18: 742.802 19: 783.175 20: 786.636
21: 865.755 22: 770.269 23: 812.838 24: 656.596
25: 704.517 26: 679.678 27: 673.276 28: 623.866
29: 680.026 30: 624.880 31: 649.590 32: 612.963
33: 636.745 34: 611.722 35: 599.321 36: 607.755
;
_pd_proc_ls_peak_cutoff          0.00200
_pd_proc_ls_pref_orient_corr
; March-Dollase
AXIS 1 Ratio= 0.86301 h= 1.000 k= 1.000 l= 0.000
Prefered orientation correction range: Min= 0.80188, Max= 1.18279
;
_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 0.0020 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor        0.0375
_pd_proc_ls_prof_wR_expected     0.0270
_pd_proc_ls_prof_wR_factor       0.0507
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.91
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_restraints     135
_refine_ls_R_Fsqd_factor         0.23574
_refine_ls_shift/su_max          0.16
_refine_ls_shift/su_mean         0.05
_reflns_d_resolution_high        1.343
_reflns_d_resolution_low         13.469
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_total             885
_cod_data_source_file            c0cc02635b.txt
_cod_data_source_block           ZN-COMPLEX_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (82
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (83
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2042.33(24)
_cod_database_code               7113063