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_7045663
_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         'C64 H54 Cl N O2 P4 Ru'
_chemical_formula_sum            'C64 H54 Cl N O2 P4 Ru'
_chemical_formula_weight         1129.48
_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                84.358(2)
_cell_angle_beta                 82.209(2)
_cell_angle_gamma                63.077(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9941(3)
_cell_length_b                   13.3049(3)
_cell_length_c                   17.2440(4)
_cell_measurement_reflns_used    17561
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.3590
_cell_measurement_theta_min      1.8370
_cell_volume                     2631.27(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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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_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    '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 10.3744
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details
;
  1 omega  -50.00   70.00   1.0000   52.0150
omega____ theta____ kappa____ phi______ frames
    -      -13.6928   77.0000 -120.0000 120

  2 omega  -22.00   98.00   1.0000   52.0150
omega____ theta____ kappa____ phi______ frames
    -       13.9272   77.0000   30.0000 120

  3 omega  -22.00   98.00   1.0000   52.0150
omega____ theta____ kappa____ phi______ frames
    -       13.9272   77.0000  -60.0000 120

  4 omega  -22.00   98.00   1.0000   52.0150
omega____ theta____ kappa____ phi______ frames
    -       13.9272   77.0000  150.0000 120

  5 omega  -74.00  -42.00   1.0000   52.0150
omega____ theta____ kappa____ phi______ frames
    -      -13.6928  126.0000   56.5929 32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0613771000
_diffrn_orient_matrix_UB_12      -0.0282452000
_diffrn_orient_matrix_UB_13      -0.0013542000
_diffrn_orient_matrix_UB_21      0.0018099000
_diffrn_orient_matrix_UB_22      -0.0367346000
_diffrn_orient_matrix_UB_23      -0.0278698000
_diffrn_orient_matrix_UB_31      0.0041846000
_diffrn_orient_matrix_UB_32      0.0378688000
_diffrn_orient_matrix_UB_33      -0.0307908000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35106
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.687
_diffrn_reflns_theta_min         1.718
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
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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)
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    1.426
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.2556
_exptl_crystal_size_mid          0.1496
_exptl_crystal_size_min          0.1346
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         12582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0294P)^2^+2.2034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10505
_reflns_number_total             12582
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00155c2.cif
_cod_data_source_block           GM265
_cod_depositor_comments
'Adding full bibliography for 7045651--7045663.cif.'
_cod_original_cell_volume        2631.29(13)
_cod_database_code               7045663
_chemical_oxdiff_formula         'C30 H20 N1 O2 Cl1 Ru1 P4'
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 C25(H25A,H25B), C26(H26A,H26B), C51(HM,HN), C52(HO,H52)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(HA), C16(HB),
  C17(HC), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(HD), C41(HE), C42(HF), C43(HG), C44(HH), C46(H46),
 C47(HI), C48(HJ), C49(HK), C50(HL), C54(H54), C55(HP), C56(HQ), C57(H57),
 C58(H58), C60(HR), C61(HS), C62(HT), C63(H63), C64(H64)
;
_shelx_res_checksum              22793
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'