Synthesis, growth and third-order nonlinear optical properties of quinolinium single crystal-PCLQI
Siva, Karthigha; Kalainathan, S.; Yamada, Manabu; Kondo, Yoshihiko; Hamada, Fumio; RSC Adv.  (2016) –; doi:10.1039/C6RA05055G

data_7224705
_publ_section_title
;
 Synthesis, growth and third-order nonlinear optical properties of
 quinolinium single crystal-PCLQI
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA05055G
_journal_year                    2016
_chemical_formula_sum            'C19 H17 Cl I N O0.5'
_chemical_formula_weight         429.70
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-01-08 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 113.3849(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   26.0008(11)
_cell_length_b                   9.3211(4)
_cell_length_c                   15.3597(8)
_cell_measurement_reflns_used    11915
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      3.13
_cell_volume                     3416.7(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13310
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.031
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3119
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0172P)^2^+4.8556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0414
_reflns_number_gt                2950
_reflns_number_total             3119
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6ra05055g1.cif
_cod_data_source_block           201507154ClB
_cod_depositor_comments
;

2018-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C38 H34 Cl2 I2 N2 O'
_cod_original_formula_weight         859.41
_cod_original_formula_moiety         'C38 H34 Cl2 I2 N2 O'
_cod_original_formula_units_Z            4
_cod_database_code               7224705