Electronic and steric effects of platinum(ii) di-yne and poly-yne substituents on the photo-switching behaviour of stilbene: experimental and theoretical insights.
Al-Busaidi, Idris Juma; Haque, Ashanul; Husband, John; Al Rasbi, Nawal K.; Abou-Zied, Osama K; Al Balushi, Rayya; Khan, Muhammad S.; Raithby, Paul R.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 2555–2569; doi:10.1039/d0dt03502e

data_7706496
_publ_section_title
;
 Electronic and steric effects of platinum(ii) di-yne and poly-yne
 substituents on the photo-switching behaviour of stilbene: experimental
 and theoretical insights.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2555
_journal_page_last               2569
_journal_paper_doi               10.1039/d0dt03502e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C27 H40 P2 Pt'
_chemical_formula_sum            'C27 H40 P2 Pt'
_chemical_formula_weight         621.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-12-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.05 svn.r80d884aa for OlexSys, GUI svn.r6219)
;
_audit_update_record
;
2021-01-18 deposited with the CCDC.	2021-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.884(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7774(5)
_cell_length_b                   9.2190(5)
_cell_length_c                   30.2215(16)
_cell_measurement_reflns_used    4630
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      49.43
_cell_measurement_theta_min      2.5
_cell_volume                     2722.6(2)
_computing_cell_refinement       'Win GX'
_computing_data_collection       'X Area'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            38985
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.996
_exptl_absorpt_coefficient_mu    5.282
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   LANA
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 50:50 dichloromethane:hexane'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   0.42
_exptl_transmission_factor_min   0.41
_refine_diff_density_max         1.279
_refine_diff_density_min         -2.880
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5056
_refine_ls_number_restraints     285
_refine_ls_restrained_S_all      1.346
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0513
_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^)+17.0982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4627
_reflns_number_total             5056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03502e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7706496.cif.'
_cod_database_code               7706496
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.418
_shelx_estimated_absorpt_t_min   0.418
_exptl_absorpt_special_details   semi-empirical
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P2-C27 \\sim P2-C29
 with sigma of 0.02
 Pt1-P2 \\sim Pt1-P2A
 with sigma of 0.02
 P2-C22 \\sim P2A-C22A
 with sigma of 0.02
 P2-C29 \\sim P2A-C29A
 with sigma of 0.02
 P2-C27 \\sim P2A-C27A
 with sigma of 0.02
 C29-C27 \\sim C29A-C27A
 with sigma of 0.04
 C23-C22 \\sim C23A-C22A
 with sigma of 0.02
 C22-C27 \\sim C22A-C27A
 with sigma of 0.04
 C25-C29 \\sim C25A-C29A
 with sigma of 0.02
 C24-C27 \\sim C24A-C27A
 with sigma of 0.02
 C22-C29 \\sim C22A-C29A
 with sigma of 0.04
 Pt1-C22 \\sim Pt1-C22A
 with sigma of 0.04
 Pt1-C29 \\sim Pt1-C29A
 with sigma of 0.04
 Pt1-C27 \\sim Pt1-C27A
 with sigma of 0.04
 P2-C23 \\sim P2A-C23A
 with sigma of 0.04
 P2-C25 \\sim P2A-C25A
 with sigma of 0.04
 P2-C24 \\sim P2A-C24A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C24A \\sim C24: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C25 \\sim C25A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
P2A \\sim P2: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C23A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Pt1, P1, P2, C1, C10, P2A, C16, C18, C20, C22, C29, C27, C2, C11, C15, C22A,
 C29A, C27A, C17, C19, C21, C23, C25, C24, C3, C12, C14, C23A, C25A, C24A, C4,
 C8, C13, C5, C7, C6, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(P2A)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C24A)=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C27A)=Sof(H27C)=
 Sof(H27D)=1-FVAR(1)
 Sof(P2)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C27)=Sof(H27A)=Sof(H27B)=FVAR(1)
 Fixed Sof: C23(0.8) H23A(0.8) H23B(0.8) H23C(0.8) C22(0.8) H22A(0.8)
 H22B(0.8) C23A(0.2) H23D(0.2) H23E(0.2) H23F(0.2) C22A(0.2) H22C(0.2) H22D(0.2)
6.a Riding coordinates:
 C23A(H23D,H23E,H23F)
6.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C18(H18A,H18B), C20(H20A,H20B), C22(H22A,H22B), C29(H29A,
 H29B), C27(H27A,H27B), C22A(H22C,H22D), C29A(H29C,H29D), C27A(H27C,H27D)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15)
6.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C25A(H25D,H25E,H25F),
 C24A(H24D,H24E,H24F)
;
_shelx_res_checksum              60034
_shelx_hkl_checksum              3840
_olex2_submission_special_instructions 'No special instructions were received'