X-Ray and neutron powder diffraction studies of the crystal structure of vitamin K3Electronic supplementary information (ESI) available: X-ray powder diffraction data. See http://www.rsc.org/suppdata/nj/b3/b306072a/
Nowell, Harriott; Paul Attfield, J.; New Journal of Chemistry 28 (2004) 406–; doi:10.1039/b306072a

data_7050129
_publ_section_title
;
 X-Ray and neutron powder diffraction studies of the crystal structure
 of vitamin K3Electronic supplementary information (ESI) available:
 X-ray powder diffraction data. See
 http://www.rsc.org/suppdata/nj/b3/b306072a/
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              406
_journal_paper_doi               10.1039/b306072a
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C11 H8 O2'
_chemical_formula_weight         172.18
_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             2003-02-10T11:33
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2003-02-10T11:33  Initial CIF as created by GSAS2CIF
;
_cell_angle_alpha                90.0
_cell_angle_beta                 97.9850(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   11.13247(12)
_cell_length_b                   20.67256(17)
_cell_length_c                   7.44834(5)
_cell_volume                     1697.52(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 1.0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.598542
_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                     2003-02-10T11:33|K3|Nowell|bm16
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.999
_pd_meas_2theta_range_max        0.0
_pd_meas_2theta_range_min        0.999
_pd_meas_number_of_points        0
_pd_phase_name                   k3
_pd_proc_2theta_range_inc        0.999
_pd_proc_2theta_range_max        -0.003
_pd_proc_2theta_range_min        0.996
_pd_proc_info_datetime           2003-02-10T11:33:47
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 12 terms.
Linear interpolation
1:    163.477     2:    111.975     3:    88.8929     4:    167.040
5:    214.097     6:    124.264     7:    113.237     8:    117.224
9:    114.780    10:    103.944    11:    101.333    12:    107.010
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_pref_orient_corr
;   March-Dollase
AXIS  1 Ratio=   0.90469  h= 0.000  k= 0.000  l= 1.000
Prefered orientation correction range: Min=   0.86050, Max=   1.35051
;
_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 0.0100 times the peak
Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0714
_pd_proc_ls_prof_wR_expected     0.0309
_pd_proc_ls_prof_wR_factor       0.0906
_pd_proc_number_of_points        0
_refine_ls_goodness_of_fit_all   2.96
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_restraints     166
_refine_ls_R_Fsqd_factor         0.10760
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            b306072a.txt
_cod_data_source_block           K3_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 2.4.1 from 2010-06-29 (124
times).

'_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 2.4.1 from 2010-06-29 (110 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1697.51563
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7050129