The syntheses and photophysical properties of PNP-based Au(i) complexes with strong intramolecular AuAu interactions.
Kathewad, Neha; Kumar, Nandha; Dasgupta, Rajarshi; Ghosh, Moushakhi; Pal, Shiv; Khan, Shabana; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7274–7280; doi:10.1039/c8dt04471f

data_7048857
_publ_section_title
;
 The syntheses and photophysical properties of PNP-based Au(i) complexes
 with strong intramolecular AuAu interactions.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7274
_journal_page_last               7280
_journal_paper_doi               10.1039/c8dt04471f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C64 H58 Au2 N2 P4, 2(F6 Sb), 2(C1 H2 Cl2)'
_chemical_formula_sum            'C66 H62 Au2 Cl4 F12 N2 P4 Sb2'
_chemical_formula_weight         2014.29
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1pz954
_audit_creation_date             2019-01-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-25 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.971(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.516(4)
_cell_length_b                   13.530(4)
_cell_length_c                   18.730(6)
_cell_measurement_reflns_used    9695
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.33
_cell_volume                     3406.6(18)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_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  0.0667
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71388
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.483
_diffrn_reflns_theta_min         2.136
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.404
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1177 before and 0.0880 after correction.
The Ratio of minimum to maximum transmission is 0.6267.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.608
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8541
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+5.5187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7883
_reflns_number_total             8541
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04471f2.cif
_cod_data_source_block           s1_a
_cod_depositor_comments
'Adding full bibliography for 7048855--7048857.cif.'
_cod_original_cell_volume        3406.6(17)
_cod_database_code               7048857
_shelx_shelxl_version_number     2017/1
_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. Rigid bond restraints
 Cl2B, Cl1B, C32B, Cl2A, Cl1A, C32A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Cl2B \\sim Cl1B \\sim C32B \\sim Cl2A \\sim Cl1A \\sim C32A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Cl2B)=Sof(Cl1B)=Sof(C32B)=Sof(H32A)=Sof(H32B)=1-FVAR(1)
 Sof(Cl2A)=Sof(Cl1A)=Sof(C32A)=Sof(H32C)=Sof(H32D)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C32B(H32A,H32B), C32A(H32C,H32D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H), C3(HA), C7(HB), C8(HC), C9(HD), C11(HE), C12(HF), C13(HG), C14(HH),
 C15(HI), C16(HJ), C17(HK), C18(HL), C19(HM), C22(HQ), C23(HR), C24(HS),
 C25(HT), C28(HX), C29(HY), C30(HZ), C31(H0AA), C33(H1AA)
5.c Idealised Me refined as rotating group:
 C20(HN,HO,HP), C27(HU,HV,HW)
;
_shelx_res_checksum              8098
_olex2_submission_special_instructions 'No special instructions were received'