Base-assisted synthesis of 4-pyridinate gold(I) metallaligands: a study of their use in self-assembly reactions.
Ferrer, Montserrat; Gutiérrez, Albert; Martínez, Manuel; Da Silva, Cristiana; Netto, Adelino V. G.; Rodríguez, Laura; Romo-Islas, Guillermo; Pan, Fangfang; Rissanen, Kari; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8154–8166; doi:10.1039/d1dt00402f

data_7707326
_publ_section_title
;
 Base-assisted synthesis of 4-pyridinate gold(I) metallaligands: a study
 of their use in self-assembly reactions.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8154
_journal_page_last               8166
_journal_paper_doi               10.1039/d1dt00402f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C36 H32 Au2 N2 P2'
_chemical_formula_sum            'C36 H32 Au2 N2 P2'
_chemical_formula_weight         948.51
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-04-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-02 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.6607(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5827(3)
_cell_length_b                   9.97851(17)
_cell_length_c                   19.3563(3)
_cell_measurement_reflns_used    4472
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      76.1040
_cell_measurement_theta_min      4.7050
_cell_volume                     3098.62(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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, 2014)'
_diffrn_ambient_temperature      123.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5383
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.987
_diffrn_reflns_theta_min         4.723
_diffrn_source                   'SuperNova (cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.739
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_description       plate
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.4639
_exptl_crystal_size_mid          0.2693
_exptl_crystal_size_min          0.0402
_refine_diff_density_max         2.637
_refine_diff_density_min         -3.751
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+9.2018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1052
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2758
_reflns_number_total             2827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00402f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7707324--7707327.cif.'
_cod_original_cell_volume        3098.62(10)
_cod_database_code               7707326
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.521
_shelx_estimated_absorpt_t_min   0.041
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17)
;
_shelx_res_checksum              63664
_shelx_hkl_checksum              86719
_olex2_submission_special_instructions 'No special instructions were received'