Quadratic and cubic hyperpolarizabilities of nitro-phenyl/-naphthalenyl/-anthracenyl alkynyl complexes.
Du, Jun; Kodikara, Mahesh S.; Moxey, Graeme J.; Morshedi, Mahbod; Barlow, Adam; Quintana, Cristóbal; Wang, Genmiao; Stranger, Robert; Zhang, Chi; Cifuentes, Marie P.; Humphrey, Mark G.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4560–4571; doi:10.1039/c8dt00155c

data_7045655
_publ_section_title
;
 Quadratic and cubic hyperpolarizabilities of
 nitro-phenyl/-naphthalenyl/-anthracenyl alkynyl complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4560
_journal_page_last               4571
_journal_paper_doi               10.1039/c8dt00155c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C19 H17 N O2 Si'
_chemical_formula_sum            'C19 H17 N O2 Si'
_chemical_formula_weight         319.42
_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_date             2016-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-02-11 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                75.910(4)
_cell_angle_beta                 87.015(4)
_cell_angle_gamma                85.358(4)
_cell_formula_units_Z            2
_cell_length_a                   7.0157(4)
_cell_length_b                   10.2203(5)
_cell_length_c                   12.3017(6)
_cell_measurement_reflns_used    2208
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.0320
_cell_measurement_theta_min      3.6970
_cell_volume                     852.24(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
  1 omega   18.00   99.00   0.7500    0.7500
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000 -150.0000 108

  2 omega   38.75   89.00   0.7500    0.7500
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000  -90.0000 67

  3 omega   46.00   98.50   0.7500    0.7500
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000  120.0000 70

  4 omega   51.00   87.00   0.7500    0.7500
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000  120.0000 48

  5 omega   22.00   80.50   0.7500    0.7500
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000   60.0000 78

  6 omega  -27.00   48.00   0.7500    0.7500
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -57.0000  -60.0000 100

  7 omega   18.00   68.25   0.7500    0.7500
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000  -60.0000 67

  8 omega   94.00  139.00   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 60

  9 omega  134.00  174.50   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -90.0000 54

 10 omega  134.00  167.00   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -30.0000 44

 11 omega   38.00   69.50   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 42

 12 omega   61.00   87.25   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   90.0000 35

 13 omega  120.00  161.25   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 55

 14 omega  147.00  173.25   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 35

 15 omega   46.00   92.50   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  150.0000 62

 16 omega   42.00   82.50   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 54

 17 omega  104.00  130.25   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -90.0000 35

 18 omega   97.00  128.50   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000    0.0000 42

 19 omega  132.00  172.50   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000    0.0000 54

 20 omega   40.00   89.50   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 66

 21 omega   52.00   87.25   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 47

 22 omega  104.00  130.25   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  150.0000 35

 23 omega   77.75  116.00   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 51

 24 omega   78.00  113.25   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 47

 25 omega   43.00  104.50   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   30.0000 82

 26 omega   57.00  120.00   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -120.0000 84

 27 omega   41.00   74.00   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 44

 28 omega  108.00  177.00   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 92

 29 omega   75.00  144.00   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -30.0000 92

 30 omega   90.00  126.00   0.7500   24.8500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -30.0000 48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0612973000
_diffrn_orient_matrix_UB_12      0.0782039000
_diffrn_orient_matrix_UB_13      -0.1179333000
_diffrn_orient_matrix_UB_21      -0.1701844000
_diffrn_orient_matrix_UB_22      0.0708835000
_diffrn_orient_matrix_UB_23      0.0524126000
_diffrn_orient_matrix_UB_31      0.1259823000
_diffrn_orient_matrix_UB_32      0.1145975000
_diffrn_orient_matrix_UB_33      0.0058492000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5764
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.249
_diffrn_reflns_theta_min         3.707
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       needle
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.1817
_exptl_crystal_size_mid          0.0392
_exptl_crystal_size_min          0.0297
_refine_diff_density_max         1.616
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0950
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2635
_refine_ls_wR_factor_ref         0.2806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2816
_reflns_number_total             3316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00155c2.cif
_cod_data_source_block           GM367
_cod_depositor_comments
'Adding full bibliography for 7045651--7045663.cif.'
_cod_database_code               7045655
_chemical_oxdiff_formula         'C16 H12 N1 O2 Si1'
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_shelx_res_checksum              46695
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'