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_7045656
_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         'C35 H26 N Ni O2 P'
_chemical_formula_sum            'C35 H26 N Ni O2 P'
_chemical_formula_weight         582.25
_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                83.4364(19)
_cell_angle_beta                 72.5673(19)
_cell_angle_gamma                87.4685(17)
_cell_formula_units_Z            2
_cell_length_a                   9.19956(17)
_cell_length_b                   10.0055(2)
_cell_length_c                   15.3374(3)
_cell_measurement_reflns_used    28847
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      32.2640
_cell_measurement_theta_min      2.3130
_cell_volume                     1338.01(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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 10.3744
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details
;
  1 omega  -57.00   63.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.9968   77.0000  -90.0000 120

  2 omega   10.00   89.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874 -139.0000 -160.0000 79

  3 omega  -15.00  105.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874   77.0000  -90.0000 120

  4 omega  -11.00   99.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874   57.0000 -180.0000 110

  5 omega    6.00   84.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874 -130.0000   14.0000 78

  6 omega  -15.00  105.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874   77.0000   30.0000 120

  7 omega  -58.00   53.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874  -37.0000  120.0000 111

  8 omega  -63.00   57.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874  -77.0000   60.0000 120

  9 omega   34.00  112.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874 -178.0000    0.0000 78

 10 omega   34.00  112.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874 -178.0000   60.0000 78

 11 omega  -11.00   99.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874   57.0000   60.0000 110

 12 omega  -71.00  113.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874    0.0000 -180.0000 184

 13 omega  -71.00  113.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874    0.0000 -150.0000 184

 14 omega  -57.00   54.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874  -57.0000 -180.0000 111

 15 omega  -71.00   21.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3874    0.0000 -120.0000 92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0004168000
_diffrn_orient_matrix_UB_12      -0.0472354000
_diffrn_orient_matrix_UB_13      -0.0312180000
_diffrn_orient_matrix_UB_21      0.0336601000
_diffrn_orient_matrix_UB_22      0.0484197000
_diffrn_orient_matrix_UB_23      -0.0374137000
_diffrn_orient_matrix_UB_31      0.0734733000
_diffrn_orient_matrix_UB_32      -0.0227363000
_diffrn_orient_matrix_UB_33      0.0014045000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66928
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.502
_diffrn_reflns_theta_min         2.049
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            green
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.4402
_exptl_crystal_size_mid          0.3648
_exptl_crystal_size_min          0.215
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         9089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0314P)^2^+0.7852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7653
_reflns_number_total             9089
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00155c2.cif
_cod_data_source_block           GM233
_cod_depositor_comments
'Adding full bibliography for 7045651--7045663.cif.'
_cod_database_code               7045656
_chemical_oxdiff_formula         'C30 H20 P2 O2 N1 Ni1'
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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)
;
_shelx_res_checksum              80737
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'