Polymorphism-dependent and piezochromic luminescence based on molecular packing of a conjugated molecule
Li, Ruohan; Xiao, Shuzhang; Li, Yi; Lin, Qifei; Zhang, Ronghua; Zhao, Jun; Yang, Changying; Zou, Kun; Li, Dongsheng; Yi, Tao; Chemical Science 5 (2014) 3922–; doi:10.1039/C4SC01243G

data_1517532
_publ_section_title
;
 Polymorphism-dependent and piezochromic luminescence based on molecular
 packing of a conjugated molecule
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3922
_journal_paper_doi               10.1039/C4SC01243G
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C29 H20.6666 N2 O0.3333'
_chemical_formula_weight         402.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.996(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   19.548(9)
_cell_length_b                   18.292(8)
_cell_length_c                   21.819(10)
_cell_measurement_temperature    296(2)
_cell_volume                     7377(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1763
_diffrn_reflns_av_sigmaI/netI    0.1314
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            77220
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.9872
_exptl_absorpt_correction_T_min  0.9872
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.925
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.625
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         16918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.625
_refine_ls_R_factor_all          0.3205
_refine_ls_R_factor_gt           0.1879
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3855
_refine_ls_wR_factor_ref         0.4361
_reflns_number_gt                6801
_reflns_number_total             16918
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             1516719
_cod_data_source_file            c4sc01243g2.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1517532