Novel luminescent homo/heterometallic platinum(ii) alkynyl complexes based on Y-shaped pyridyl diphosphines.
Han, Li-Jing; Wu, Xiu-Xin; Ma, Zheng-Gen; Li, Yi; Wei, Qiao-Hua; Dalton transactions (Cambridge, England : 2003) 49 (2020) 8347–8353; doi:10.1039/d0dt01173h

data_7704372
_publ_section_title
;
 Novel luminescent homo/heterometallic platinum(ii) alkynyl complexes
 based on Y-shaped pyridyl diphosphines.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8347
_journal_page_last               8353
_journal_paper_doi               10.1039/d0dt01173h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'0.5(C332 H228 Ag8 N4 P8 Pt8), 2(C H2 Cl2), C4 H10 O'
_chemical_formula_sum            'C172 H128 Ag4 Cl4 N2 O P4 Pt4'
_chemical_formula_weight         3716.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-09-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-13 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.901(5)
_cell_length_b                   24.480(5)
_cell_length_c                   26.342(5)
_cell_measurement_reflns_used    2019
_cell_measurement_temperature    193.15
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     16057(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      193.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            58954
_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         26.372
_diffrn_reflns_theta_min         1.636
_exptl_absorpt_coefficient_mu    4.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       block
_exptl_crystal_F_000             7240
_refine_diff_density_max         4.535
_refine_diff_density_min         -3.143
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       0.00135(4)
_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   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         16416
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.396
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0618
_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^)+(0.0426P)^2^+325.0608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15920
_reflns_number_total             16416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01173h2.cif
_cod_data_source_block           w1_sq
_cod_depositor_comments
'Adding full bibliography for 7704372--7704375.cif.'
_cod_database_code               7704372
_shelx_shelxl_version_number     2018/3
_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. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C201) \\sim Ueq, Uanis(C13) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C62) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C47) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Ag2) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of
0.0005
3. Rigid body (RIGU) restrains
 C23, C24, C26, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Pt1, Ag2, Pt2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H46A)=Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C47A)=Sof(H47A)=
 Sof(C48A)=Sof(H48A)=1-FVAR(1)
 Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(H46)=Sof(C47)=Sof(H47)=Sof(C48)=
 Sof(H48)=FVAR(1)
 Fixed Sof: O1(0.5) C01(0.5) H01A(0.5) H01B(0.5) H01C(0.5) C02(0.5) H02A(0.5)
 H02B(0.5) C03(0.5) H03A(0.5) H03B(0.5) C04(0.5) H04A(0.5) H04B(0.5) H04C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C05(H05A,H05B), C02(H02A,H02B), C03(H03A,H03B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38), C44(H44), C45(H45), C46(H46),
 C46(H46A), C47(H47), C48(H48), C44A(H44A), C45A(H45A), C47A(H47A), C48A(H48A),
 C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C62(H62), C64(H64), C66(H66),
  C67(H67), C69(H69), C70(H70), C71(H71), C102(H102), C103(H103), C104(H104),
 C105(H105), C106(H106), C112(H112), C113(H113), C114(H114), C115(H115),
 C116(H116), C202(H202), C203(H203), C204(H204), C205(H205), C206(H206),
 C212(H212), C213(H213), C214(H214), C215(H215), C216(H216)
5.c Fitted hexagon refined as free rotating group:
 C43(C44,C45,C46,C47,C48), C61(C62,C63,C64,C65,C66)
5.d Idealised Me refined as rotating group:
 C01(H01A,H01B,H01C), C04(H04A,H04B,H04C)
;
_shelx_res_checksum              48645
_shelx_fab_checksum              2963
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'