Cooperativity in Solid-State Squaramides
Prohens, Rafel; Portell, Anna; Puigjaner, Cristina; Tomàs, Salvador; Fujii, Kotaro; Harris, Kenneth D. M.; Alcobé, Xavier; Font-Bardia, Mercè; Barbas, Rafael; Crystal Growth & Design 11 (2011) 3725–; doi:10.1021/cg200772e

data_4501135
_publ_section_title
;
 Cooperativity in Solid-State Squaramides
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3725
_journal_paper_doi               10.1021/cg200772e
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C8 H7 N2 O'
_chemical_formula_weight         147.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2009-05-29T18:07
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-05-29T18:07  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                93.0202(26)
_cell_angle_beta                 103.1757(26)
_cell_angle_gamma                92.4776(34)
_cell_formula_units_Z            4
_cell_length_a                   6.03426(25)
_cell_length_b                   10.9211(5)
_cell_length_c                   11.9179(6)
_cell_volume                     762.43(6)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_probe          x-ray
_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                     2009-05-29T18:07|SQ8B_NEW|Kotaro_Fujii|
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        69.909
_pd_meas_2theta_range_min        4.17
_pd_meas_number_of_points        3868
_pd_phase_name                   'sq8 b'
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        69.72575
_pd_proc_2theta_range_min        3.98676
_pd_proc_info_datetime           2009-05-29T18:07:10
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    1932.81     2:    1483.41     3:    1423.24     4:    1278.55    
      5:    1351.30     6:    1632.29     7:    1375.77     8:    1410.17    
      9:    1262.01    10:    1059.45    11:    885.867    12:    777.232    
     13:    654.118    14:    602.445    15:    534.486    16:    539.778    
     17:    523.270    18:    403.113    19:    373.988    20:    377.487    
     21:    388.204    22:    367.595    23:    332.011    24:    305.118    
     25:    280.465    26:    265.026    27:    252.389    28:    235.924    
     29:    218.533    30:    210.059    31:    200.902    32:    200.334    
     33:    197.811    34:    184.524    35:    184.382    36:    183.946    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.92609  h= 2.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.89134, Max=   1.25866
;
_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        0.0527
_pd_proc_ls_prof_wR_expected     0.0342
_pd_proc_ls_prof_wR_factor       0.0757
_pd_proc_number_of_points        3868
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.30
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_restraints     122
_refine_ls_R_Fsqd_factor         0.12563
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.349
_reflns_d_resolution_low         11.580
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              8
_reflns_limit_l_min              -8
_reflns_number_total             1304
_cod_data_source_file            cg200772e_si_003.cif
_cod_data_source_block           SQ8B_NEW_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 2.4.1 from 2010-06-29 (140
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 2.4.1 from 2010-06-29 (62 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        762.42(8)
_cod_database_code               4501135
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000