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_7045660
_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         '2(C30 H21 Au N O2 P), C H2 Cl2'
_chemical_formula_sum            'C61 H44 Au2 Cl2 N2 O4 P2'
_chemical_formula_weight         1395.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90
_cell_angle_beta                 135.829(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.1611(8)
_cell_length_b                   8.77972(5)
_cell_length_c                   23.3532(5)
_cell_measurement_reflns_used    56387
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1640
_cell_measurement_theta_min      3.4870
_cell_volume                     5166.3(4)
_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 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000  -30.0000 95

  2 omega   17.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000   30.0000 88

  3 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000    0.0000 95

  4 omega    1.00   75.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000 -180.0000 74

  5 omega   17.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000  -90.0000 88

  6 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000  120.0000 95

  7 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000 -150.0000 84

  8 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000 -150.0000 95

  9 omega  -31.00   53.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -57.0000  -30.0000 84

 10 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000  -90.0000 95

 11 omega    7.00  107.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   19.0000 -150.0000 100

 12 omega   23.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000  -30.0000 66

 13 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000   60.0000 95

 14 omega  -33.00   55.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -38.0000 -150.0000 88

 15 omega  -33.00   55.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -38.0000   60.0000 88

 16 omega    1.00   75.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000   60.0000 74

 17 omega  -33.00   55.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -38.0000  120.0000 88

 18 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000   60.0000 95

 19 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000 -180.0000 85

 20 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000   90.0000 95

 21 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000  -60.0000 95

 22 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000  -30.0000 85

 23 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000  -30.0000 95

 24 omega   39.00  110.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -95.0000  -60.0000 71

 25 omega   39.00  110.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -95.0000 -120.0000 71

 26 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000  -60.0000 91

 27 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000 -150.0000 95

 28 omega   38.00  116.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577 -111.0000  150.0000 78

 29 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000   30.0000 95

 30 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000 -120.0000 95

 31 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000   30.0000 85

 32 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000 -180.0000 95

 33 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000  150.0000 95

 34 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000   60.0000 85

 35 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000 -150.0000 85

 36 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000  -60.0000 85

 37 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000    0.0000 91

 38 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000  120.0000 95

 39 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000   90.0000 91

 40 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000  -90.0000 91

 41 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000  150.0000 91

 42 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000   30.0000 91

 43 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000 -150.0000 91

 44 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000  150.0000 85

 45 omega   39.00  110.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -95.0000   30.0000 71

 46 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000 -120.0000 85

 47 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000  120.0000 91

 48 omega   82.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   76.0000  112.0000 93

 49 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000    0.0000 95

 50 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000 -120.0000 91

 51 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000   60.0000 91

 52 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000  -30.0000 91

 53 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000  -90.0000 95

 54 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000 -180.0000 91

 55 omega   39.00  110.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -95.0000 -180.0000 71

 56 omega   40.00  135.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -77.0000  -30.0000 95

 57 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  -90.0000 84

 58 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000 -120.0000 95

 59 omega    7.00  107.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   19.0000   90.0000 100

 60 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000   60.0000 84

 61 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  -30.0000 84

 62 omega   17.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000  120.0000 88

 63 omega  -31.00   62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -76.0000  -13.0000 93

 64 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000  -60.0000 95

 65 omega   17.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000 -150.0000 88

 66 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  150.0000 84

 67 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000    0.0000 84

 68 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000   90.0000 84

 69 omega   17.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000 -120.0000 88

 70 omega   17.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000  -60.0000 88

 71 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000 -180.0000 95

 72 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000   30.0000 95

 73 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000   90.0000 95

 74 omega    7.00  107.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   19.0000 -120.0000 100

 75 omega    7.00  107.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   19.0000  -90.0000 100

 76 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000 -120.0000 84

 77 omega   91.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   45.0000  -30.0000 85

 78 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000    0.0000 85
;
_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      0.0329324000
_diffrn_orient_matrix_UB_12      0.0472761000
_diffrn_orient_matrix_UB_13      -0.0160616000
_diffrn_orient_matrix_UB_21      0.0386550000
_diffrn_orient_matrix_UB_22      -0.1325694000
_diffrn_orient_matrix_UB_23      0.0542314000
_diffrn_orient_matrix_UB_31      -0.0340871000
_diffrn_orient_matrix_UB_32      -0.1047453000
_diffrn_orient_matrix_UB_33      -0.0759572000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80445
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.313
_diffrn_reflns_theta_min         3.508
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.474
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.738
_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    1.794
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.0928
_exptl_crystal_size_mid          0.0732
_exptl_crystal_size_min          0.0344
_refine_diff_density_max         1.432
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5086
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+21.9214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5047
_reflns_number_total             5086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00155c2.cif
_cod_data_source_block           GM234
_cod_depositor_comments
'Adding full bibliography for 7045651--7045663.cif.'
_cod_original_cell_volume        5166.3(3)
_cod_database_code               7045660
_chemical_oxdiff_formula         'C20 H15 N1 O2 P1 Au1'
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 Cl1, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: H31A(0.5) H31B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_shelx_res_checksum              84591
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'