Exploiting Powder X-ray Diffraction to Establish the Solvent-Assisted Solid-State Supramolecular Assembly of Pillar[5]quinone
Shivakumar, Kilingaru I.; Yan, Yuncheng; Hughes, Colan E.; Apperley, David C.; Harris, Kenneth D. M.; Sanjayan, Gangadhar J.; Crystal Growth & Design 15 (2015) 1583–; doi:10.1021/acs.cgd.5b00277

data_4512863
_publ_section_title
;
 Exploiting Powder X-ray Diffraction to Establish the Solvent-Assisted
 Solid-State Supramolecular Assembly of Pillar[5]quinone
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1583
_journal_paper_doi               10.1021/acs.cgd.5b00277
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C39 H22 Cl8 O10'
_chemical_formula_weight         934.22
_chemical_name_systematic        ' ?'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2014-10-02T18:23
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-10-02T18:23  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 89.7367(22)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   18.7686(6)
_cell_length_b                   15.2482(5)
_cell_length_c                   6.90544(25)
_cell_volume                     1976.23(12)
_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                     2014-10-02T18:23|6||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01707
_pd_meas_2theta_range_max        50.11773
_pd_meas_2theta_range_min        4.0
_pd_meas_number_of_points        2703
_pd_phase_name
'from C:/Users/yan/Documents/Rietveld/P5Q/Ring_Y_fixed_Build_6_4/mo'
_pd_proc_2theta_range_inc        0.01707
_pd_proc_2theta_range_max        50.11974
_pd_proc_2theta_range_min        4.00201
_pd_proc_info_datetime           2014-10-02T18:23:26
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 32 terms.
 Shifted Chebyshev function of 1st kind
      1:    11199.7     2:   -10397.9     3:    2623.68     4:   -232.574    
      5:    338.900     6:   -1154.81     7:    993.603     8:   -370.377    
      9:   -99.8885    10:    308.921    11:   -131.570    12:   -69.4717    
     13:    54.4292    14:   -58.3841    15:    93.0254    16:   -9.83379    
     17:   -83.3912    18:    91.4990    19:   -37.6956    20:   -37.4227    
     21:    51.5015    22:   -34.8754    23:    26.4794    24:    1.09265    
     25:   -59.9171    26:    44.2323    27:   0.618712    28:   -30.6902    
     29:    29.6590    30:   -5.98519    31:   -30.4678    32:    15.6292    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.86502  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.80455, Max=   1.54488
;
_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 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0109
_pd_proc_ls_prof_wR_expected     0.0097
_pd_proc_ls_prof_wR_factor       0.0155
_pd_proc_number_of_points        2703
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.64
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_restraints     254
_refine_ls_R_Fsqd_factor         0.19725
_refine_ls_shift/su_max          0.10
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.819
_reflns_d_resolution_low         18.768
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              3
_reflns_limit_l_min              -3
_reflns_number_total             374
_cod_data_source_file            cg5b00277_si_002.cif
_cod_data_source_block           6_publ
_cod_original_cell_volume        1976.23(18)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4512863
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000