Experimental and theoretical second harmonic generation and photoluminescence from the pseudo-centrosymmetric dihydrochloride salt dihydrate of trans-1,2-bis(4-pyridyl)ethene
Valdo, Ana Karoline Silva Mendanha; da Silva, Cameron Capeletti; Maia, Lauro June Queiroz; Sarotti, Ariel M.; Martins, Felipe T.; CrystEngComm 19 (2017) 346–; doi:10.1039/C6CE02229D

data_7227216
_publ_section_title
;
 Experimental and theoretical second harmonic generation and
 photoluminescence from the pseudo-centrosymmetric dihydrochloride salt
 dihydrate of trans-1,2-bis(4-pyridyl)ethene
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              346
_journal_paper_doi               10.1039/C6CE02229D
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C12 H16 Cl2 N2 O2'
_chemical_formula_weight         291.17
_space_group_IT_number           1
_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
_audit_update_record
;
2016-06-30 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                113.9970(10)
_cell_angle_beta                 91.2750(10)
_cell_angle_gamma                90.0030(10)
_cell_formula_units_Z            1
_cell_length_a                   4.75320(10)
_cell_length_b                   8.1538(2)
_cell_length_c                   10.0237(2)
_cell_measurement_reflns_used    4746
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.22
_cell_volume                     354.801(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4746
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neddle
_exptl_crystal_F_000             152
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(13)
_refine_ls_extinction_coef       0.52(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2496
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0971P)^2^+0.1144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                2261
_reflns_number_total             2496
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6ce02229d1.cif
_cod_data_source_block           BPECl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227216.cif.
;
_cod_original_cell_volume        354.801(13)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7227216