Quinolinium single crystals with a high optical nonlinearity and unusual out-of-plane polar axis
Choi, Jae-Young; Lee, Seung-Jun; Lee, Seung-Chul; Jeong, Chan-Uk; Jazbinsek, Mojca; Yun, Hoseop; Kang, Bong Joo; Rotermund, Fabian; Kwon, O-Pil; Journal of Materials Chemistry C 5 (2017) 12602–; doi:10.1039/C7TC04835A

data_7236997
_publ_section_title
;
 Quinolinium single crystals with a high optical nonlinearity and unusual
 out-of-plane polar axis
;
_journal_issue                   47
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12602
_journal_paper_doi               10.1039/C7TC04835A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C25 H23 N O5 S'
_chemical_formula_weight         449.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-30 deposited with the CCDC.
2017-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.2100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6942(4)
_cell_length_b                   7.0690(2)
_cell_length_c                   13.1573(5)
_cell_measurement_reflns_used    9319
_cell_measurement_temperature    290(1)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.155
_cell_volume                     1066.91(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      290(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-axis Rapid S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10104
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         3.157
_diffrn_source                   'Sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Darkyellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       Block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 1932 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0620P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                4332
_reflns_number_total             4786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc04835a2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7236997
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              11239
_shelx_hkl_checksum              47227