A novel heterometallic platinum(ii)–silver(i) alkynyl complex [PtAg(dppm)2(CCC6H4COOCH3-4)2Cl] with two crystal morphologies exhibiting morphology-dependent photoluminescence
Wei, Qiao-Hua; Zhang, Si-Qi; Ma, Xian-Jian; Huang, Zheng-Zhao; Wang, Bin; New Journal of Chemistry 46 (2022) 18990–18995; doi:10.1039/D2NJ02016E

data_7061876
_publ_section_title
;
 A novel heterometallic platinum(ii)--silver(i) alkynyl complex
 [PtAg(dppm)2(C&#xE002;CC6H4COOCH3-4)2Cl] with two crystal morphologies
 exhibiting morphology-dependent photoluminescence
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18990
_journal_page_last               18995
_journal_paper_doi               10.1039/D2NJ02016E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C70 H58 Ag Cl O4 P4 Pt, 2(C H4 O)'
_chemical_formula_sum            'C72 H66 Ag Cl O6 P4 Pt'
_chemical_formula_weight         1489.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-26
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2022-08-26 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                101.452(3)
_cell_angle_beta                 91.844(3)
_cell_angle_gamma                113.429(3)
_cell_formula_units_Z            2
_cell_length_a                   13.0729(11)
_cell_length_b                   15.4714(13)
_cell_length_c                   17.6099(14)
_cell_measurement_reflns_used    9711
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.38
_cell_volume                     3178.4(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.02
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0353
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52969
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.079
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_min         2.177
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.702
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       plate
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         11244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0194
_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^)+(0.0085P)^2^+3.7730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10627
_reflns_number_total             11244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj02016e2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7061875--7061876.cif.'
_cod_database_code               7061876
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.813
_shelx_estimated_absorpt_t_min   0.614
_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, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Others
 Sof(O5)=Sof(H5A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=1-FVAR(1)
 Sof(O5A)=Sof(H5AA)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C58(H58A,H58B)
3.b Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C14(H14), C15(H15), C17(H17), C18(H18),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
 C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67),
  C68(H68), C69(H69)
3.d Idealised Me refined as rotating group:
 C71(H71A,H71B,H71C), C71(H71D,H71E,H71F), C72(H72A,H72B,H72C)
3.e Idealised tetrahedral OH refined as rotating group:
 O5(H5A), O5A(H5AA), O6(H6)
;
_shelx_res_checksum              74365
_olex2_submission_special_instructions 'No special instructions were received'