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_7045661
_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         'C66 H52 Cl N O2 P4 Ru'
_chemical_formula_sum            'C66 H52 Cl N O2 P4 Ru'
_chemical_formula_weight         1151.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.2772(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.95865(9)
_cell_length_b                   21.29055(15)
_cell_length_c                   20.36872(17)
_cell_measurement_reflns_used    44851
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.9820
_cell_measurement_theta_min      3.0240
_cell_volume                     5491.14(7)
_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      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -33.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754  -19.0000  -30.0000 78

  2 omega   44.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754    0.0000  -30.0000 59

  3 omega   59.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   77.0000    0.0000 44

  4 omega   70.00  101.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   38.0000   90.0000 31

  5 omega   36.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   38.0000  120.0000 62

  6 omega   32.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   57.0000  120.0000 51

  7 omega   11.00   52.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   77.0000    0.0000 41

  8 omega   61.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   77.0000  -60.0000 42

  9 omega   63.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   77.0000 -150.0000 29

 10 omega   26.00   51.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   57.0000  -90.0000 25

 11 omega   13.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   77.0000 -150.0000 40

 12 omega   21.00   48.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   38.0000 -180.0000 27

 13 omega   10.00   59.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754   77.0000  -60.0000 49

 14 omega  122.00  155.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -60.0000 33

 15 omega  111.00  138.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 27

 16 omega  139.00  166.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -150.0000 27

 17 omega  125.00  175.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 50

 18 omega  109.00  144.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -150.0000 35

 19 omega  120.00  148.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -60.0000 28

 20 omega  103.00  130.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -30.0000 27

 21 omega  103.00  135.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000    0.0000 32

 22 omega  100.00  173.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 73

 23 omega  148.00  175.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    9.0000   75.3242 27

 24 omega  134.00  174.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 40

 25 omega  108.00  134.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  120.0000 26

 26 omega   92.00  124.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 32

 27 omega   98.00  169.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  120.0000 71

 28 omega  104.00  136.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  120.0000 32

 29 omega   83.00  114.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   60.0000 31

 30 omega   78.00  116.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 38

 31 omega  101.00  128.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -141.0000   17.0000 27

 32 omega   89.00  116.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 27

 33 omega   91.00  128.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 37

 34 omega   90.00  116.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 26

 35 omega   91.00  116.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 25

 36 omega   97.00  124.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -180.0000 27

 37 omega   90.00  118.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -129.0000 -170.0000 28

 38 omega   81.00  108.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 27

 39 omega   68.00   95.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -62.0000  -96.1343 27

 40 omega   84.00  122.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -30.0000 38

 41 omega   77.00  130.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   90.0000 53

 42 omega   80.00  117.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -30.0000 37

 43 omega   90.00  121.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 31

 44 omega   97.00  124.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -120.0000 27

 45 omega   98.00  149.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -180.0000 51

 46 omega   88.00  150.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -180.0000 62

 47 omega   82.00  109.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 27

 48 omega   57.00   86.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -150.0000 29

 49 omega   52.00   92.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    9.0000   75.3242 40

 50 omega   58.00   87.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 29

 51 omega   53.00   83.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -30.0000 30

 52 omega   52.00   96.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 44

 53 omega   68.00   93.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   60.0000 25

 54 omega   88.00  116.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 28

 55 omega   51.00   85.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -141.0000   17.0000 34

 56 omega   48.00   75.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 27

 57 omega   44.00   78.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -90.0000 34

 58 omega   51.00  109.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -120.0000 58

 59 omega   49.00   76.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 27

 60 omega   42.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -180.0000 64

 61 omega   49.00   74.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 25

 62 omega   44.00   90.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 46

 63 omega   38.00   65.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 27

 64 omega   41.00   98.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 57

 65 omega   46.00   71.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -180.0000 25

 66 omega   42.00   67.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -180.0000 25

 67 omega   51.00   83.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -150.0000 32

 68 omega   39.00   87.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -60.0000 48

 69 omega   40.00   93.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 53

 70 omega   48.00   78.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 30

 71 omega   45.00   74.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   60.0000 29

 72 omega   43.00   84.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000    0.0000 41

 73 omega   41.00  108.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000    0.0000 67

 74 omega   55.00   85.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  120.0000 30

 75 omega   73.00  100.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -21.0000  170.8122 27

 76 omega   41.00   91.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 50

 77 omega   38.00   65.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 27

 78 omega   20.00   47.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754  -57.0000  150.0000 27

 79 omega   11.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754  -99.0000   60.0000 61

 80 omega   53.00   94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754 -141.0000   17.0000 41

 81 omega   43.00   85.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754 -125.0000   60.0000 42

 82 omega   40.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754 -125.0000  -30.0000 43

 83 omega   38.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754 -125.0000  -60.0000 25

 84 omega   21.00   48.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754  -57.0000 -180.0000 27

 85 omega   56.00   86.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 30

 86 omega  -30.00   15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754  -38.0000 -180.0000 45

 87 omega  -30.00   -5.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754  -57.0000 -180.0000 25

 88 omega   -3.00   40.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754  -19.0000 -180.0000 43

 89 omega  -32.00    6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754  -38.0000  -60.0000 38

 90 omega    4.00   74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754  -99.0000  150.0000 70

 91 omega  -28.00    0.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.2754  -57.0000  150.0000 28
;
_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      0.0284116000
_diffrn_orient_matrix_UB_12      -0.0500315000
_diffrn_orient_matrix_UB_13      -0.0478812000
_diffrn_orient_matrix_UB_21      -0.0198588000
_diffrn_orient_matrix_UB_22      -0.0521255000
_diffrn_orient_matrix_UB_23      0.0482906000
_diffrn_orient_matrix_UB_31      -0.1166114000
_diffrn_orient_matrix_UB_32      -0.0032643000
_diffrn_orient_matrix_UB_33      -0.0370543000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            81679
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.273
_diffrn_reflns_theta_min         3.039
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.226
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.799
_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            red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.2761
_exptl_crystal_size_mid          0.2256
_exptl_crystal_size_min          0.1482
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         10800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+13.7592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9712
_reflns_number_total             10800
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00155c2.cif
_cod_data_source_block           GM390
_cod_depositor_comments
'Adding full bibliography for 7045651--7045663.cif.'
_cod_database_code               7045661
_chemical_oxdiff_formula         'C66 H52 Ru1 Cl1 N1 O2 P4'
_reflns_odcompleteness_completeness 99.96
_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.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C54(H54A,H54B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45),
  C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53),
 C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64),
  C65(H65), C66(H66)
;
_shelx_res_checksum              29129
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'