Aggregation-induced emission enhancement in halochalcones
Vaz, Patricia A. A. M.; Rocha, João; Silva, Artur M. S.; Guieu, Samuel; New J. Chem. 40 (2016) 8198–; doi:10.1039/C6NJ01387B

data_7055720
_publ_section_title
;
 Aggregation-induced emission enhancement in halochalcones
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              8198
_journal_paper_doi               10.1039/C6NJ01387B
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C18 H17 Br Cl N O2'
_chemical_formula_sum            'C18 H17 Br Cl N O2'
_chemical_formula_weight         394.69
_chemical_melting_point          399.0(10)
_chemical_name_common
(E)-3-(3-bromo-4-(dimethylamino)phenyl)-1-(3-chloro-4-methoxyphenyl)prop-2-en-1-one
_chemical_name_systematic
;
 (E)-3-(3-bromo-4-(dimethylamino)phenyl)-1-(3-chloro-4-methoxyphenyl)prop-2-en-1-one
;
_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
_audit_update_record
;
2015-03-31 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.194(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.4151(8)
_cell_length_b                   7.5086(4)
_cell_length_c                   31.8698(18)
_cell_measurement_temperature    150(2)
_cell_volume                     3405.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'omega and phi 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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            74679
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.59
_diffrn_standards_interval_count 0.5
_diffrn_standards_interval_time  20
_exptl_absorpt_coefficient_mu    2.580
_exptl_absorpt_correction_T_max  0.9038
_exptl_absorpt_correction_T_min  0.3067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1600
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0367P)^2^+1.8695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                6536
_reflns_number_total             8422
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6nj01387b2.cif
_cod_data_source_block           pv110
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '398-400' was changed to '399.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055720--7055721.cif.
;
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7055720