Dinuclear platinum(ii) complexes featuring rigidly linked Pt(NCN)X units: the effect of X = SCN− in favouring low-energy, excimer-like luminescence
Salthouse, Rebecca J.; Dikova, Yana M.; Etherington, Marc K.; Williams, J. A. Gareth; New Journal of Chemistry 48 (2024) 18865–18872; doi:10.1039/D4NJ03357D

data_7063509
_publ_section_title
;
 Dinuclear platinum(ii) complexes featuring rigidly linked Pt(NCN)X units:
 the effect of X = SCN&#x2212; in favouring low-energy, excimer-like
 luminescence
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18865
_journal_page_last               18872
_journal_paper_doi               10.1039/D4NJ03357D
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C61 H44 F12 N6 O Pt2 S2, 2.5(C3 H7 N O)'
_chemical_formula_sum            'C68.5 H61.5 F12 N8.5 O3.5 Pt2 S2'
_chemical_formula_weight         1742.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-07-13
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-13 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.4175(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9657(3)
_cell_length_b                   16.2514(4)
_cell_length_c                   27.9021(6)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.19
_cell_volume                     6600.9(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON III C14 MM CPAD'
_diffrn_detector_area_resol_mean 54.4
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            136379
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.898
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0 microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.387
_exptl_absorpt_correction_T_max  0.9961
_exptl_absorpt_correction_T_min  0.7570
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0605 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.7600.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       plank
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.006
_refine_diff_density_max         3.993
_refine_diff_density_min         -2.568
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.520(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1718
_refine_ls_number_reflns         30186
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+40.5067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1665
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                24497
_reflns_number_total             30186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03357d2.cif
_cod_data_source_block           lcf3ptscn2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063509.cif.
;
_cod_original_formula_sum        'C68.50 H61.50 F12 N8.50 O3.50 Pt2 S2'
_cod_database_code               7063509
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.974
_shelx_estimated_absorpt_t_min   0.749
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.480(11)
 0.520(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 F3B-F2B
 2.11 with sigma of 0.04
 F3-F2
 2.11 with sigma of 0.04
 F3-F1
 2.11 with sigma of 0.04
 F1-F2
 2.11 with sigma of 0.04
 F2B-F1B
 2.11 with sigma of 0.04
 F1B-F3B
 2.11 with sigma of 0.04
 C41A-C39A \\sim C41C-C39A \\sim C40A-C39A \\sim C40C-C39A \\sim C42C-C39A
\\sim C42A-C39A
 with sigma of 0.005
 N4S-C10S \\sim N4S-C12S
 with sigma of 0.002
 C43A-C39 \\sim C43-C39 \\sim C46-C39 \\sim C42-C39 \\sim C40-C39 \\sim C41-C39
 with sigma of 0.005
 F8-C67 \\sim F8B-C67 \\sim F9-C67 \\sim F7B-C67 \\sim F7-C67 \\sim F9B-C67
\\sim F2-C17 \\sim F2B-C17 ~
 F1-C17 \\sim F1B-C17 \\sim F3-C17 \\sim F3B-C17
 with sigma of 0.005
 F2A-C17A \\sim F2C-C17A \\sim F1A-C17A \\sim F1C-C17A \\sim F3C-C17A \\sim
F3A-C17A
 with sigma of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C19A) \\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C56A) \\sim Ueq,
Uanis(C17A) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C55A) \\sim Ueq, Uanis(C54A) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C18A)
\\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C56) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C69A)
\\sim Ueq, Uanis(N6A) \\sim Ueq, Uanis(O4SB) \\sim Ueq, Uanis(C12S) \\sim Ueq,
Uanis(C8S) \\sim Ueq, Uanis(C5SB) \\sim Ueq, Uanis(C6SB) \\sim Ueq, Uanis(N2S)
\\sim Ueq, Uanis(C10S) \\sim Ueq, Uanis(C11S) \\sim Ueq, Uanis(C62) \\sim Ueq,
Uanis(N3) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C9S) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.006
Uiso(F2B) = Uiso(F2) = Uiso(F1) = Uiso(F1B) = Uiso(F3B) = Uiso(F3)
Uiso(F7) = Uiso(F9B) = Uiso(F9) = Uiso(F8B) = Uiso(F8) = Uiso(F7B)
5. Others
 Fixed Sof: F1(0.5) F1B(0.5) F2(0.5) F2B(0.5) F3(0.5) F3B(0.5) F7(0.5)
 F7B(0.5) F8(0.5) F8B(0.5) F9(0.5) F9B(0.5) C40(0.5) H40A(0.5) H40B(0.5)
 H40C(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C42(0.5) H42A(0.5) H42B(0.5)
 H42C(0.5) C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5) C43A(0.5) H43D(0.5) H43E(0.5)
 H43F(0.5) C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5) F1A(0.5) F1C(0.5) F2A(0.5)
 F2C(0.5) F3A(0.5) F3C(0.5) C40A(0.5) H40D(0.5) H40E(0.5) H40F(0.5) C40C(0.5)
 H40G(0.5) H40H(0.5) H40I(0.5) C41A(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
 C41C(0.5) H41G(0.5) H41H(0.5) H41I(0.5) C42A(0.5) H42D(0.5) H42E(0.5)
 H42F(0.5) C42C(0.5) H42G(0.5) H42H(0.5) H42I(0.5)
6.a Riding coordinates:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C43A(H43D,H43E,H43F), C46(H46A,H46B,H46C), C40A(H40D,H40E,H40F),
 C40C(H40G,H40H,H40I), C41A(H41D,H41E,H41F), C41C(H41G,H41H,H41I), C42A(H42D,
 H42E,H42F), C42C(H42G,H42H,H42I), C5SB(H5SA,H5SB,H5SC), C6SB(H6SA,H6SB,H6SC),
 C11S(H11B,H11C,H11D), C12S(H12A,H12B,H12C)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C9(H9), C11(H11), C13(H13), C15(H15), C16(H16),
 C21(H21), C23(H23), C27(H27), C29(H29), C51(H51), C52(H52), C54(H54), C59(H59),
  C61(H61), C63(H63), C65(H65), C66(H66), C4A(H4A), C2A(H2A), C1A(H1A),
 C9A(H9A), C11A(H11A), C13A(H13A), C15A(H15A), C16A(H16A), C21A(H21A),
 C23A(H23A), C27A(H27A), C29A(H29A), C51A(H51A), C52A(H52A), C54A(H54A),
 C59A(H59A), C61A(H61A), C63A(H63A), C65A(H65A), C66A(H66A), C1S(H1S), C4S(H4S),
  C7S(H7S), C10S(H10S), C13S(H13S)
6.c Fitted hexagon refined as free rotating group:
 N1A(C5A,C4A,C3A,C2A,C1A)
6.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F),
 C36A(H36D,H36E,H36F), C37A(H37D,H37E,H37F), C38A(H38D,H38E,H38F), C2S(H2SA,
 H2SB,H2SC), C3S(H3SA,H3SB,H3SC), C8S(H8SA,H8SB,H8SC), C9S(H9SA,H9SB,H9SC),
 C14S(H14A,H14B,H14C), C15S(H15B,H15C,H15D)
;
_shelx_res_checksum              94364
_olex2_submission_special_instructions 'No special instructions were received'