Impact of the Alkyne Substitution Pattern and Metalation on the Photoisomerization of Azobenzene-Based Platinum(II) Diynes and Polyynes.
Al-Balushi, Rayya A; Haque, Ashanul; Jayapal, Maharaja; Al-Suti, Mohammed K; Husband, John; Khan, Muhammad S.; Skelton, Jonathan M.; Molloy, Kieran C.; Raithby, Paul R.; Inorganic chemistry 55 (2016) 10955–10967; doi:10.1021/acs.inorgchem.6b01509

data_4348672
_publ_section_title
;
 Impact of the Alkyne Substitution Pattern and Metalation on the
 Photoisomerization of Azobenzene-Based Platinum(II) Diynes and Polyynes.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10955
_journal_page_last               10967
_journal_paper_doi               10.1021/acs.inorgchem.6b01509
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C52 H78 N2 P4 Pt2'
_chemical_formula_sum            'C52 H78 N2 P4 Pt2'
_chemical_formula_weight         1245.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-12-20T18:04:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.353(3)
_cell_angle_beta                 93.954(3)
_cell_angle_gamma                94.633(3)
_cell_formula_units_Z            1
_cell_length_a                   8.9899(3)
_cell_length_b                   9.6169(3)
_cell_length_c                   15.8333(7)
_cell_measurement_reflns_used    8700
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      30.4383
_cell_measurement_theta_min      2.9786
_cell_volume                     1359.65(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 10.3795
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23252
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    5.29
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.3393
_exptl_crystal_size_mid          0.1903
_exptl_crystal_size_min          0.0443
_refine_diff_density_max         1.736
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         8278
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+1.1281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                6846
_reflns_number_total             8278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01509_si_003.cif
_cod_data_source_block           136
_cod_database_code               4348672
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H4(0.053) H5(0.052) H7(0.058) H8(0.057) H10(0.076) H11(0.088)
 H12(0.077) H13(0.068) H14(0.056) H15A(0.117) H15B(0.117) H16A(0.183)
 H16B(0.183) H16C(0.183) H17A(0.111) H17B(0.111) H18A(0.168) H18B(0.168)
 H18C(0.168) H19A(0.162) H19B(0.162) H20A(0.268) H20B(0.268) H20C(0.268)
 H21A(0.097) H21B(0.097) H21C(0.097) H21D(0.097) H22A(0.153) H22B(0.153)
 H22C(0.153) H22D(0.135) H22E(0.135) H22F(0.135) H23A(0.128) H23B(0.128)
 H23C(0.125) H23D(0.125) H24A(0.249) H24B(0.249) H24C(0.249) H24D(0.238)
 H24E(0.238) H24F(0.238) H25A(0.098) H25B(0.098) H25C(0.098) H25D(0.098)
 H26A(0.155) H26B(0.155) H26C(0.155) H26D(0.129) H26E(0.129) H26F(0.129)
 Fixed X: H4(0.825) H5(0.971) H7(0.7493) H8(0.6084) H10(0.3987) H11(0.2622)
 H12(0.0622) H13(0.0015) H14(0.1375) H15A(0.7909) H15B(0.8105) H16A(0.6842)
 H16B(0.792) H16C(0.6203) H17A(0.5961) H17B(0.4511) H18A(0.3209) H18B(0.4047)
 H18C(0.4671) H19A(0.6076) H19B(0.756) H20A(0.8212) H20B(0.8054) H20C(0.6773)
 H21A(0.0497) H21B(0.1573) H21C(0.0807) H21D(0.2179) H22A(0.0701) H22B(-0.0462)
 H22C(-0.0585) H22D(0.126) H22E(0.0045) H22F(-0.0108) H23A(0.444) H23B(0.317)
 H23C(0.3899) H23D(0.2553) H24A(0.4185) H24B(0.5371) H24C(0.5471) H24D(0.4813)
 H24E(0.5304) H24F(0.395) H25A(0.1397) H25B(0.2535) H25C(0.0605) H25D(0.0276)
 H26A(0.0832) H26B(0.0206) H26C(-0.0333) H26D(0.1861) H26E(0.0713) H26F(0.2369)
 Fixed Y: H4(0.7465) H5(0.9078) H7(0.7758) H8(0.6097) H10(0.225) H11(0.0669)
 H12(-0.0724) H13(-0.0488) H14(0.1095) H15A(0.2917) H15B(0.1306) H16A(0.1189)
 H16B(0.2579) H16C(0.2657) H17A(-0.0748) H17B(-0.0447) H18A(-0.0182) H18B(-
 0.1555) H18C(-0.0146) H19A(0.0982) H19B(0.0696) H20A(0.3011) H20B(0.2371)
 H20C(0.323) H21A(0.3814) H21B(0.4341) H21C(0.3881) H21D(0.4452) H22A(0.6649)
 H22B(0.5531) H22C(0.5868) H22D(0.6665) H22E(0.5519) H22F(0.6112) H23A(0.69)
 H23B(0.7274) H23C(0.7164) H23D(0.7382) H24A(0.5903) H24B(0.7112) H24C(0.5566)
 H24D(0.7854) H24E(0.6353) H24F(0.6505) H25A(0.6637) H25B(0.59) H25C(0.4126)
 H25D(0.5612) H26A(0.384) H26B(0.5102) H26C(0.4755) H26D(0.6719) H26E(0.5655)
 H26F(0.5267)
 Fixed Z: H4(0.214) H5(0.1443) H7(-0.0779) H8(-0.0095) H10(0.4298) H11(0.5055)
 H12(0.4389) H13(0.2964) H14(0.2204) H15A(0.1975) H15B(0.184) H16A(0.0546)
 H16B(0.056) H16C(0.0706) H17A(0.2163) H17B(0.2624) H18A(0.139) H18B(0.1268)
 H18C(0.0885) H19A(0.3819) H19B(0.3383) H20A(0.3459) H20B(0.4358) H20C(0.3956)
 H21A(0.3225) H21B(0.4022) H21C(0.3541) H21D(0.4166) H22A(0.3801) H22B(0.4152)
 H22C(0.3181) H22D(0.4222) H22E(0.4497) H22F(0.3579) H23A(0.2799) H23B(0.3393)
 H23C(0.2574) H23D(0.3149) H24A(0.4433) H24B(0.4204) H24C(0.3839) H24D(0.3981)
 H24E(0.3736) H24F(0.4313) H25A(0.1977) H25B(0.1422) H25C(0.1818) H25D(0.2194)
 H26A(0.1352) H26B(0.0866) H26C(0.1771) H26D(0.1283) H26E(0.073) H26F(0.0953)
;