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_7045651
_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         'C60 H52 Cl N O2 P4 Ru, C D Cl3'
_chemical_formula_sum            'C61 H52 Cl4 D N O2 P4 Ru'
_chemical_formula_weight         1199.80
_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_date             2016-02-03
_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                117.477(2)
_cell_angle_beta                 95.3545(14)
_cell_angle_gamma                103.8648(14)
_cell_formula_units_Z            1
_cell_length_a                   9.41766(14)
_cell_length_b                   12.8965(2)
_cell_length_c                   13.5842(3)
_cell_measurement_reflns_used    13182
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.2090
_cell_measurement_theta_min      3.7660
_cell_volume                     1380.72(5)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(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 0.995
_diffrn_measurement_details
;
  1 omega   23.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000   60.0000 66

  2 omega   17.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000  120.0000 88

  3 omega   23.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000  -90.0000 66

  4 omega   17.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000    0.0000 88

  5 omega   19.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000 -180.0000 84

  6 omega    1.00   75.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000  120.0000 74

  7 omega   19.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  150.0000 84

  8 omega  -35.00   65.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -19.0000 -180.0000 100

  9 omega   38.00  116.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 78

 10 omega   38.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 52

 11 omega   91.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 85

 12 omega   39.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 70

 13 omega   38.00  116.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 78

 14 omega   38.00   90.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 52

 15 omega   41.00  126.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   90.0000 85

 16 omega   39.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 70

 17 omega   40.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 58

 18 omega   39.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 70

 19 omega   91.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000    0.0000 85

 20 omega   39.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 70

 21 omega   40.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

 22 omega   37.00  146.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000   30.0000 109

 23 omega   39.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 70

 24 omega   40.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 58

 25 omega   37.00  146.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000 -120.0000 109

 26 omega  100.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000    0.0000 78

 27 omega   57.00  150.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -30.0000 93

 28 omega   66.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 25

 29 omega   66.00  113.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 47

 30 omega  127.00  166.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 39

 31 omega   40.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 29

 32 omega   45.00   97.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 52

 33 omega   76.00  112.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -60.0000 36

 34 omega   43.00   94.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 51

 35 omega  109.00  150.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -120.0000 41

 36 omega   97.00  172.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 75

 37 omega   55.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 36

 38 omega  122.00  148.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 26

 39 omega   90.00  116.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 26

 40 omega  102.00  128.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 26

 41 omega   57.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -180.0000 26

 42 omega  101.00  127.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   90.0000 26

 43 omega   90.00  131.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -150.0000 41

 44 omega   46.00   85.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -60.0000 39
;
_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      0.0750582000
_diffrn_orient_matrix_UB_12      0.1077616000
_diffrn_orient_matrix_UB_13      0.1224066000
_diffrn_orient_matrix_UB_21      0.0454416000
_diffrn_orient_matrix_UB_22      -0.0890211000
_diffrn_orient_matrix_UB_23      0.0328675000
_diffrn_orient_matrix_UB_31      0.1495850000
_diffrn_orient_matrix_UB_32      0.0256997000
_diffrn_orient_matrix_UB_33      -0.0353014000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19019
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.504
_diffrn_reflns_theta_min         3.934
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85772
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       plate
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.1547
_exptl_crystal_size_mid          0.0953
_exptl_crystal_size_min          0.0408
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5443
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0528P)^2^+1.1137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5304
_reflns_number_total             5443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00155c2.cif
_cod_data_source_block           GM505
_cod_depositor_comments
'Adding full bibliography for 7045651--7045663.cif.'
_cod_original_cell_volume        1380.71(5)
_cod_database_code               7045651
_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. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6
\\sim C7 \\sim C8 \\sim Cl1: within 1.7A with sigma of 0.001 and sigma for
terminal atoms of 0.001
3. Others
 Fixed Sof: O1(0.5) O2(0.5) N1(0.5) C1(0.5) C2(0.5) C3(0.5) C4(0.5) H4(0.5)
 C5(0.5) H5(0.5) C6(0.5) C7(0.5) H7(0.5) C8(0.5) H8(0.5) Cl1(0.5) Cl2(0.5)
 Cl3(0.5) Cl4(0.5) C35(0.5) D35(0.5)
4.a Ternary CH refined with riding coordinates:
 C35(D35)
4.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C4(H4), C5(H5), C7(H7),
 C8(H8)
4.d Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8)
;
_shelx_res_checksum              93547
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'