Unprecedented Large Hyperpolarizability of Twisted Chromophores in Polar Media.
Lou, Alexander J.-T.; Righetto, Stefania; Barger, Christopher; Zuccaccia, Cristiano; Cariati, Elena; Macchioni, Alceo; Marks, Tobin J.; Journal of the American Chemical Society 140 (2018) 8746–8755; doi:10.1021/jacs.8b04320

data_4132501
_publ_section_title
;
 Unprecedented Large Hyperpolarizability of Twisted Chromophores in Polar
 Media.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8746
_journal_page_last               8755
_journal_paper_doi               10.1021/jacs.8b04320
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         '4(C28 H34 N4)'
_chemical_formula_sum            'C112 H136 N16'
_chemical_formula_weight         1706.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-11-06
_audit_creation_method
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.666(5)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.6621(10)
_cell_length_b                   14.6897(17)
_cell_length_c                   17.747(2)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.755
_cell_measurement_theta_min      3.961
_cell_volume                     2436.8(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.97
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.878
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1319
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.878
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19835
_diffrn_reflns_point_group_measured_fraction_full 0.878
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        63.755
_diffrn_reflns_theta_max         63.755
_diffrn_reflns_theta_min         2.574
_exptl_absorpt_coefficient_mu    0.530
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.533
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.246
_refine_diff_density_max         1.153
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         7052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.1313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+9.5866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3236
_refine_ls_wR_factor_ref         0.3247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6827
_reflns_number_total             7052
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           cb2_199_xtalforalexlou3_0m
_cod_original_cell_volume        2436.9(5)
_cod_database_code               4132501
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.881
_shelx_estimated_absorpt_t_min   0.765
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C013(H01,H), C014(H01A,H01B), C016(H01C,H01D), C019(H1AA,HC), C01D(H4AA,HF),
 C01E(H5AA,HG), C01F(H6AA,HH), C01G(H01K,H01L), C01H(H01M,H01N), C01I(H01O,
 H01P), C01J(H7AA,HI), C01K(H01Q,H01R), C01L(H8AA,HJ), C01M(H01S,H01T),
 C01N(H9AA,HK), C01Q(H01X,H01Y), C01R(H1BA,HN), C01S(H01Z,HO)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00F(H00F), C00I(H00I), C00Q(H00Q), C00T(H00T),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C011(H011), C012(H012),
 C018(H018), C01A(H2AA)
2.c Idealised Me refined as rotating group:
 C015(H0AA,HA,HB), C017(H01E,H01F,H01G), C01B(H3AA,HD,HE), C01C(H01H,H01I,
 H01J), C01O(H01U,H01V,H01W), C01P(H0BA,HL,HM)
;
_shelx_res_checksum              21155
_shelx_hkl_checksum              28513
_olex2_submission_special_instructions 'No special instructions were received'