Dinuclear platinum(ii) complex dominated by a zig-zag-type cyclometalated ligand: a new approach to realize high-efficiency near infrared emission
Yang, Shengyi; Meng, Fanyuan; Wu, Xiugang; Yin, Zheng; Liu, Xianzhi; You, Caifa; Wang, Yafei; Su, Shijian; Zhu, Weiguo; Journal of Materials Chemistry C 6 (2018) 5769–; doi:10.1039/C8TC01142G

data_7237312
_publ_section_title
;
 Dinuclear platinum(ii) complex dominated by a zig-zag-type cyclometalated
 ligand: a new approach to realize high-efficiency near infrared emission
;
_journal_issue                   21
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5769
_journal_paper_doi               10.1039/C8TC01142G
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C59 H70 N2 O2 Pt'
_chemical_formula_sum            'C59 H70 N2 O2 Pt'
_chemical_formula_weight         1034.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-11-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-27 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.157(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.547(4)
_cell_length_b                   11.4277(14)
_cell_length_c                   27.364(3)
_cell_measurement_reflns_used    3987
_cell_measurement_temperature    173
_cell_measurement_theta_max      23.622
_cell_measurement_theta_min      2.360
_cell_volume                     10795(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37479
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         1.180
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.640
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1261 before and 0.0613 after correction. The Ratio of minimum to maximum transmission is 0.7465. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       block
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.365
_refine_diff_density_min         -1.924
_refine_diff_density_rms         0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12285
_refine_ls_number_restraints     1573
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1080P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1933
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8208
_reflns_number_total             12285
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc01142g2.cif
_cod_data_source_block           mo_2017951-czdx_0m
_cod_database_code               7237312
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.742
_shelx_estimated_absorpt_t_min   0.525
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50-C01G \\sim C51-C01G \\sim C52-C01G \\sim C53-C01G \\sim C48-C01G \\sim
C49-C01G
 with sigma of 0.02
 C58-C1AA \\sim C60-C58 \\sim C58-C0AA \\sim C61-C58 \\sim C58-C2AA \\sim
C59-C58
 with sigma of 0.02
 C5AA-C44 \\sim C46-C44 \\sim C45-C44 \\sim C47-C44 \\sim C44-C3AA \\sim
C4AA-C44
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C46) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C01G) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C51) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C59)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C45(0.6) H45A(0.6) H45B(0.6) H45C(0.6) C49(0.5) H49A(0.5)
 H49B(0.5) H49C(0.5) C61(0.6) H61A(0.6) H61B(0.6) H61C(0.6) C59(0.6) H59A(0.6)
 H59B(0.6) H59C(0.6) C46(0.6) H46A(0.6) H46B(0.6) H46C(0.6) C47(0.6) H47A(0.6)
 H47B(0.6) H47C(0.6) C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) C51(0.5) H51A(0.5)
 H51B(0.5) H51C(0.5) C60(0.6) H60A(0.6) H60B(0.6) H60C(0.6) C50(0.5) H50A(0.5)
 H50B(0.5) H50C(0.5) C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C48(0.5) H48A(0.5)
 H48B(0.5) H48C(0.5) C1AA(0.4) H1AA(0.4) H1AB(0.4) H1AC(0.4) C2AA(0.4)
 H2AA(0.4) H2AB(0.4) H2AC(0.4) C0AA(0.4) H0AA(0.4) H0AB(0.4) H0AC(0.4)
 C3AA(0.4) H3AA(0.4) H3AB(0.4) H3AC(0.4) C4AA(0.4) H4AA(0.4) H4AB(0.4)
 H4AC(0.4) C5AA(0.4) H5AA(0.4) H5AB(0.4) H5AC(0.4)
7.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C23(H23), C20(H20), C15(H15), C16(H16), C22(H22), C32(H32),
 C27(H27), C43(H43), C30(H30), C39(H39), C2(H2), C40(H40), C35(H35), C42(H42),
 C33(H33)
7.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C54(H54A,H54B,H54C), C11(H11A,H11B,H11C), C55(H55A,H55B,
 H55C), C9(H9A,H9B,H9C), C56(H56A,H56B,H56C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C),
 C7(H7A,H7B,H7C), C45(H45A,H45B,H45C), C49(H49A,H49B,H49C), C61(H61A,H61B,H61C),
  C59(H59A,H59B,H59C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C53(H53A,H53B,
 H53C), C51(H51A,H51B,H51C), C60(H60A,H60B,H60C), C50(H50A,H50B,H50C), C52(H52A,
 H52B,H52C), C48(H48A,H48B,H48C), C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H2AC),
 C0AA(H0AA,H0AB,H0AC), C3AA(H3AA,H3AB,H3AC), C4AA(H4AA,H4AB,H4AC), C5AA(H5AA,
 H5AB,H5AC)
;
_olex2_submission_special_instructions 'No special instructions were received'