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_7707327
_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_absolute_configuration ad
_chemical_formula_moiety         'C56 H51 Au3 N3 P3'
_chemical_formula_sum            'C56 H51 Au3 N3 P3'
_chemical_formula_weight         1449.80
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.6920(7)
_cell_length_b                   21.4267(5)
_cell_length_c                   13.8250(3)
_cell_measurement_reflns_used    8867
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      75.3050
_cell_measurement_theta_min      3.9740
_cell_volume                     10869.1(4)
_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
;
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_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22013
_diffrn_reflns_point_group_measured_fraction_full 0.762
_diffrn_reflns_point_group_measured_fraction_max 0.743
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         76.616
_diffrn_reflns_theta_min         3.992
_diffrn_source                   'SuperNova, (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    16.040
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.113
_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    1.772
_exptl_crystal_description       needle
_exptl_crystal_F_000             5520
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.0363
_exptl_crystal_size_min          0.0236
_refine_diff_density_max         3.761
_refine_diff_density_min         -2.355
_refine_diff_density_rms         0.305
_refine_ls_abs_structure_details
;
 Flack x determined using 2110 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8487
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+659.6262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1768
_reflns_Friedel_coverage         0.441
_reflns_Friedel_fraction_full    0.501
_reflns_Friedel_fraction_max     0.476
_reflns_number_gt                7928
_reflns_number_total             8487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00402f2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'AD' was changed
to 'ad' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707324--7707327.cif.
;
_cod_original_cell_volume        10869.0(4)
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               7707327
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.703
_shelx_estimated_absorpt_t_min   0.048
_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
C9 \\sim C10: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C14 \\sim C15: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C24 \\sim C25 \\sim C26: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C21 \\sim N2 \\sim C20 \\sim C19: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C55) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C52(H52A,H52B), C55(H55A,H55B)
3.b Aromatic/amide H refined with riding coordinates:
 C51(H51), C8(H8), C31(H31), C15(H15), C50(H50), C42(H42), C2(H2), C49(H49),
 C14(H14), C36(H36), C25(H25), C48(H48), C3(H3), C24(H24), C6(H6), C12(H12),
 C30(H30), C38(H38), C20(H20), C22(H22), C5(H5), C40(H40), C45(H45), C4(H4),
 C10(H10), C39(H39), C28(H28), C33(H33), C19(H19), C11(H11), C34(H34), C32(H32),
  C17(H17), C9(H9), C27(H27), C37(H37), C21(H21), C16(H16), C46(H46), C26(H26),
 C43(H43), C44(H44)
3.c Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C)
;
_shelx_res_checksum              31034
_shelx_hkl_checksum              83439
_shelx_fab_checksum              89447
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'