Tunable Chiral Second-Order Nonlinear Optical Chromophores Based on Helquat Dications.
Buckley, Laura E. R.; Coe, Benjamin J.; Rusanova, Daniela; Joshi, Vishwas D.; Sánchez, Sergio; Jirásek, Michael; Vávra, Jan; Khobragade, Dushant; Severa, Lukáš; Císařová, Ivana; Šaman, David; Pohl, Radek; Clays, Koen; Depotter, Griet; Brunschwig, Bruce S.; Teplý, Filip; The journal of physical chemistry. A 121 (2017) 5842–5855; doi:10.1021/acs.jpca.7b06057

data_1547525
_publ_section_title
;
 Tunable Chiral Second-Order Nonlinear Optical Chromophores Based on
 Helquat Dications.
;
_journal_issue                   31
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              5842
_journal_page_last               5855
_journal_paper_doi               10.1021/acs.jpca.7b06057
_journal_volume                  121
_journal_year                    2017
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C37 H34 N2 O, 2(C F3 O3 S)'
_chemical_formula_sum            'C39 H34 F6 N2 O7 S2'
_chemical_formula_weight         820.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                89.660(5)
_cell_angle_beta                 89.057(6)
_cell_angle_gamma                76.492(6)
_cell_formula_units_Z            2
_cell_length_a                   8.1458(13)
_cell_length_b                   14.503(3)
_cell_length_c                   15.696(3)
_cell_measurement_reflns_used    1444
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.7597
_cell_measurement_theta_min      2.8883
_cell_volume                     1802.8(6)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service v2010.11.0.0'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13233
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.016
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_min         2.572
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6369
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0986P)^2^+1.3737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.2063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4063
_reflns_number_total             6369
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp7b06057_si_003.cif
_cod_data_source_block           vdj_201_teply_uochb
_cod_original_cell_volume        1802.8(5)
_cod_database_code               1547525
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              89611
_shelx_hkl_checksum              68825