Metastable polymorphic form of isopropylbenzophenone derivative directly obtained by the solid-state photoreaction investigated by ab initio powder X-ray diffraction analysis
Fujii, Kotaro; Uekusa, Hidehiro; Fukano, Michitaro; Koshima, Hideko; CrystEngComm 13 (2011) 3197–; doi:10.1039/c0ce00500b

data_7205624
_publ_section_title
;
 Metastable polymorphic form of isopropylbenzophenone derivative
 directly obtained by the solid-state photoreaction investigated by ab
 initio powder X-ray diffraction analysis
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3197
_journal_paper_doi               10.1039/c0ce00500b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C31 H37 N O2'
_chemical_formula_weight         455.64
_chemical_name_common
'from C:/data/powder/koshima_ipbp/irr/rietveld/ipbp_irr_rrr.cif'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2009-09-22T16:59
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-09-22T16:59 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   20.0585(4)
_cell_length_b                   9.71812(17)
_cell_length_c                   13.84077(26)
_cell_measurement_temperature    20
_cell_volume                     2697.99(9)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      20
_diffrn_radiation_polarisn_ratio 0.9
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.19751
_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                     2009-09-22T16:59|IPBP_IRR||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
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_pd_meas_2theta_range_max        55.0
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        5001
_pd_phase_name
'from C:/data/powder/koshima_ipbp/irr/rietveld/ipbp_irr_rrr.cif'
_pd_proc_2theta_range_inc        0.01
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_pd_proc_2theta_range_min        4.997
_pd_proc_info_datetime           2009-09-22T16:59:15
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 7 with 36 terms.
Linear interpolation
1: 5733.07 2: 5760.93 3: 6262.12 4: 6565.93
5: 7014.35 6: 7699.96 7: 8950.51 8: 11643.2
9: 12842.2 10: 12149.1 11: 9841.12 12: 8585.39
13: 7532.10 14: 6394.23 15: 5805.15 16: 5366.44
17: 4881.97 18: 4683.76 19: 4530.18 20: 4622.30
21: 4521.25 22: 4347.82 23: 4060.43 24: 3888.63
25: 3742.71 26: 3659.63 27: 3623.13 28: 3642.56
29: 3674.92 30: 3764.46 31: 3756.87 32: 3740.91
33: 3725.59 34: 3696.65 35: 3631.35 36: 3629.09
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
; March-Dollase
AXIS 1 Ratio= 0.95305 h= 0.000 k= 1.000 l= 0.000
Prefered orientation correction range: Min= 0.93042, Max= 1.15517
;
_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 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor        0.0340
_pd_proc_ls_prof_wR_expected     0.0118
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_pd_spec_mounting                ' ?'
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
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_refine_ls_R_Fsqd_factor         0.09570
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.294
_reflns_d_resolution_low         11.392
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
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_reflns_limit_l_min              0
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_cod_data_source_file            c0ce00500b.txt
_cod_data_source_block           IPBP_IRR_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 (74
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 (57 times).

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2697.99(13)
_cod_database_code               7205624
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000