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_7045654
_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         'C62 H50 Cl N O2 P4 Ru'
_chemical_formula_sum            'C62 H50 Cl N O2 P4 Ru'
_chemical_formula_weight         1101.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.49656(16)
_cell_length_b                   16.69422(14)
_cell_length_c                   18.18356(14)
_cell_measurement_reflns_used    55654
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.3220
_cell_measurement_theta_min      1.7010
_cell_volume                     5007.70(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    '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 0.953
_diffrn_measurement_details
;
  1 omega  -20.00   30.00   1.0000   11.6650
omega____ theta____ kappa____ phi______ frames
    -      -13.6928  -99.0000  -90.0000 50

  2 omega  -19.00   92.00   1.0000   11.6650
omega____ theta____ kappa____ phi______ frames
    -       13.9272   57.0000  150.0000 111

  3 omega  -18.00   93.00   1.0000   11.6650
omega____ theta____ kappa____ phi______ frames
    -       13.9272   37.0000  -60.0000 111

  4 omega  -64.00   46.00   1.0000   11.6650
omega____ theta____ kappa____ phi______ frames
    -       13.9272  -57.0000    0.0000 110

  5 omega  -74.00   -8.00   1.0000   11.6650
omega____ theta____ kappa____ phi______ frames
    -      -13.6928  126.0000   34.6679 66

  6 omega -105.00  -34.00   1.0000   11.6650
omega____ theta____ kappa____ phi______ frames
    -      -13.6928  178.0000    0.0000 71

  7 omega  -20.00   30.00   1.0000   11.6650
omega____ theta____ kappa____ phi______ frames
    -      -13.6928  -99.0000  -30.0000 50

  8 omega   34.00  105.00   1.0000   11.6650
omega____ theta____ kappa____ phi______ frames
    -       13.9272 -178.0000   30.0000 71

  9 omega  -19.00   92.00   1.0000   11.6650
omega____ theta____ kappa____ phi______ frames
    -       13.9272   57.0000   30.0000 111

 10 omega  -64.00   46.00   1.0000   11.6650
omega____ theta____ kappa____ phi______ frames
    -       13.9272  -57.0000 -180.0000 110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0230290000
_diffrn_orient_matrix_UB_12      -0.0357186000
_diffrn_orient_matrix_UB_13      0.0030882000
_diffrn_orient_matrix_UB_21      -0.0353040000
_diffrn_orient_matrix_UB_22      0.0210990000
_diffrn_orient_matrix_UB_23      -0.0109991000
_diffrn_orient_matrix_UB_31      0.0085256000
_diffrn_orient_matrix_UB_32      -0.0091734000
_diffrn_orient_matrix_UB_33      -0.0372908000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            111509
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.706
_diffrn_reflns_theta_min         1.667
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.2606
_exptl_crystal_size_min          0.2332
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 5227 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.038(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         13207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0257P)^2^+4.6178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.898
_reflns_number_gt                12309
_reflns_number_total             13207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00155c2.cif
_cod_data_source_block           GM403
_cod_depositor_comments
'Adding full bibliography for 7045651--7045663.cif.'
_cod_database_code               7045654
_chemical_oxdiff_formula         'C30 H20 N1 O2 Cl1 Ru1 P4'
_reflns_odcompleteness_completeness 99.93
_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(H25,HJ), C50(HX,HY)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H), C5(HA), C8(HB), C9(HC), C10(HD), C11(HE), C14(H14), C15(H15), C16(H16),
  C17(H17), C18(H18), C20(H20), C21(HF), C22(HG), C23(HH), C24(HI), C27(HK),
 C28(HL), C29(HM), C30(HN), C31(HO), C33(H33), C34(H34), C35(H35), C36(H36),
 C37(H37), C39(H39), C40(H40), C41(HP), C42(HQ), C43(HR), C45(HS), C46(HT),
 C47(HU), C48(HV), C49(HW), C52(HZ), C53(H0AA), C54(H1AA), C55(H2AA), C56(H3AA),
  C58(H4AA), C59(H5AA), C60(H6AA), C61(H7AA), C62(H8AA)
;
_shelx_res_checksum              51042
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'