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_7045662
_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         'C53 H41 N O2 P2 Ru'
_chemical_formula_sum            'C53 H41 N O2 P2 Ru'
_chemical_formula_weight         886.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-01-27
_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                 98.9865(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.71137(11)
_cell_length_b                   16.83124(16)
_cell_length_c                   21.14557(16)
_cell_measurement_reflns_used    53730
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1650
_cell_measurement_theta_min      3.3560
_cell_volume                     4116.99(6)
_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 0.998
_diffrn_measurement_details
;
  1 omega   23.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000  -60.0000 66

  2 omega   23.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000  120.0000 66

  3 omega  -31.00   53.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -57.0000  150.0000 84

  4 omega   23.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000 -120.0000 66

  5 omega  -35.00   65.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -19.0000    0.0000 100

  6 omega   17.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000 -180.0000 88

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

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

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

 10 omega   70.00  178.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -60.0000 108

 11 omega   38.00   90.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 52

 12 omega   40.00   98.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

 13 omega   38.00   90.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 52

 14 omega   38.00  116.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 78

 15 omega   40.00   98.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 58

 16 omega   40.00  136.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -80.0000   -2.3693 96

 17 omega   40.00  135.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  120.0000 95

 18 omega   57.00  150.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000    0.0000 93

 19 omega   40.00   98.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 58

 20 omega   37.00  146.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000    0.0000 109

 21 omega   87.00  178.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   90.0000 91

 22 omega   37.00  146.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000  -30.0000 109

 23 omega   38.00  116.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 78

 24 omega   91.00  176.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 85

 25 omega   40.00  135.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   60.0000 95

 26 omega   38.00  116.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 78

 27 omega   39.00  110.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000    0.0000 71

 28 omega   41.00  126.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  120.0000 85

 29 omega   39.00  110.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -30.0000 71

 30 omega   91.00  176.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 85

 31 omega  100.00  178.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  120.0000 78

 32 omega   38.00  116.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 78

 33 omega   38.00  116.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 78

 34 omega  104.00  175.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000    0.0000 71

 35 omega  138.00  175.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -120.0000 37

 36 omega   56.00   89.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 33

 37 omega   44.00   84.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 40

 38 omega   89.00  114.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 25

 39 omega   40.00  105.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -150.0000 65

 40 omega  110.00  136.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -60.0000 26

 41 omega   63.00  114.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 51

 42 omega   60.00   86.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  150.0000 26

 43 omega   42.00   68.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -60.0000 26

 44 omega  110.00  135.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -60.0000 25

 45 omega   91.00  116.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 25

 46 omega  106.00  171.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -180.0000 65

 47 omega   55.00  103.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -21.0000 -144.8466 48

 48 omega   48.00   74.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -120.0000 26

 49 omega   51.00   97.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 46

 50 omega  139.00  167.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -90.0000 28

 51 omega   82.00  126.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 44

 52 omega  151.00  176.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 25

 53 omega   51.00   76.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 25

 54 omega  104.00  134.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 30

 55 omega   60.00   88.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 28

 56 omega   66.00   91.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -13.7156 25

 57 omega   58.00   84.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 26

 58 omega   40.00   81.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -22.0000    1.3315 41

 59 omega   73.00   98.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 25

 60 omega   40.00   65.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -90.0000 25

 61 omega   83.00  108.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -55.0000  -54.6717 25

 62 omega  107.00  147.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 40

 63 omega  121.00  146.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -150.0000 25

 64 omega  100.00  126.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000   60.0000 26

 65 omega  109.00  134.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -180.0000 25

 66 omega   84.00  120.00   1.0000    3.0500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -123.0000  -24.8747 36
;
_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      0.1021057000
_diffrn_orient_matrix_UB_12      0.0561948000
_diffrn_orient_matrix_UB_13      -0.0051975000
_diffrn_orient_matrix_UB_21      -0.0797873000
_diffrn_orient_matrix_UB_22      0.0722164000
_diffrn_orient_matrix_UB_23      0.0024754000
_diffrn_orient_matrix_UB_31      0.0306016000
_diffrn_orient_matrix_UB_32      0.0016367000
_diffrn_orient_matrix_UB_33      0.0735481000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            80158
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.412
_diffrn_reflns_theta_min         3.372
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.162
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.688
_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            orange
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.1514
_exptl_crystal_size_min          0.0948
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0383P)^2^+4.9019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8051
_reflns_number_total             8128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00155c2.cif
_cod_data_source_block           GM232
_cod_depositor_comments
'Adding full bibliography for 7045651--7045663.cif.'
_cod_database_code               7045662
_chemical_oxdiff_formula         'C30 H20 P2 N1 O2 Ru1 Cl1'
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), 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)
;
_shelx_res_checksum              68043
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'