Activating efficient phosphorescence from purely organic materials by crystal design.
Bolton, Onas; Lee, Kangwon; Kim, Hyong-Jun; Lin, Kevin Y.; Kim, Jinsang; Nature chemistry 3 (2011) 205–210; doi:10.1038/nchem.984

data_1508157
_publ_section_title
;
 Activating efficient phosphorescence from purely organic materials by
 crystal design.
;
_journal_issue                   3
_journal_name_full               'Nature chemistry'
_journal_page_first              205
_journal_page_last               210
_journal_paper_doi               10.1038/nchem.984
_journal_volume                  3
_journal_year                    2011
_chemical_formula_moiety         'C19 H29 Br O3'
_chemical_formula_sum            'C19 H29 Br O3'
_chemical_formula_weight         385.33
_chemical_melting_point          ?
_chemical_name_systematic        2,5-dihexyloxy-4-bromobenzaldehyde
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.5630(10)
_cell_angle_beta                 85.8470(10)
_cell_angle_gamma                84.9170(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5083(8)
_cell_length_b                   9.6863(8)
_cell_length_c                   10.9481(9)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      23.34
_cell_measurement_theta_min      2.42
_cell_volume                     934.00(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART-APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33365
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    2.213
_exptl_absorpt_correction_T_max  0.7325
_exptl_absorpt_correction_T_min  0.5864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

  Blessing, R. Acta Cryst. (1995) A51 33-38.

  Sheldrick, G.  SADABS (Version 2007/4) Bruker AXS area

  detector absorption and other corrections, University of

  Gottingen, Germany 2007.

;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.3749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                4444
_reflns_number_total             4669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.984-s3.cif
_cod_data_source_block           Br6A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '-' was changed to '?' - the value is
undefined or not given.

'_symmetry_cell_setting' value 'Triclinic'
changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1508157