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_7237311
_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         'C70 H88 N2 O4 Pt2, 4(C H Cl3)'
_chemical_formula_sum            'C74 H92 Cl12 N2 O4 Pt2'
_chemical_formula_weight         1889.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-02-27 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.1130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9888(5)
_cell_length_b                   19.9742(8)
_cell_length_c                   14.8367(6)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.497
_cell_measurement_theta_min      2.486
_cell_volume                     4002.2(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      173.01
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0648
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46777
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.532
_diffrn_reflns_theta_min         1.820
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.938
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1550 before and 0.0760 after correction. The Ratio of minimum to maximum transmission is 0.5901. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.070
_refine_diff_density_min         -2.843
_refine_diff_density_rms         0.168
_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     436
_refine_ls_number_reflns         12214
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0467P)^2^+13.1380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9797
_reflns_number_total             12214
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc01142g2.cif
_cod_data_source_block           mo_d8v17167_0m
_cod_database_code               7237311
_shelx_shelxl_version_number     2014/8
_shelx_estimated_absorpt_t_max   0.649
_shelx_estimated_absorpt_t_min   0.439
_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. Uiso/Uaniso restraints and constraints
Cl4 \\sim Cl5 \\sim Cl6 \\sim C37: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl6) \\sim Ueq, Uanis(Cl5) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(C37)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C36(H36), C37(H37)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C16(H16), C27(H27)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C)
;
_shelx_res_checksum              13061
_shelx_hkl_checksum              70914
_olex2_submission_special_instructions 'No special instructions were received'