Noncovalent interactions in gold(iii) tetrakis(4-butoxyphenyl)porphyrinate structures
Bardina, Elena E.; Makotchenko, Eugeniya V.; Birin, Kirill P.; Baidina, Iraida A.; Sukhikh, Taisiya S.; Novikov, Alexander S.; Gorbunova, Yulia G.; Tsivadze, Aslan Yu.; Gushchin, Artem L.; CrystEngComm 25 (2023) 4755–4767; doi:10.1039/D3CE00428G

data_7247089
_publ_section_title
;
 Noncovalent interactions in gold(iii)
 tetrakis(4-butoxyphenyl)porphyrinate structures
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4755
_journal_page_last               4767
_journal_paper_doi               10.1039/D3CE00428G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '2(C60 H60 Au N4 O4), Au Cl2, Au Cl4'
_chemical_formula_sum            'C120 H120 Au4 Cl6 N8 O8'
_chemical_formula_weight         2802.80
_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     direct
_audit_creation_date             2023-04-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-04-12 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                84.908(6)
_cell_angle_beta                 76.202(6)
_cell_angle_gamma                78.679(6)
_cell_formula_units_Z            2
_cell_length_a                   14.928(4)
_cell_length_b                   18.059(4)
_cell_length_c                   20.972(5)
_cell_measurement_reflns_used    5400
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.92
_cell_measurement_theta_min      2.35
_cell_volume                     5379(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_unetI/netI     0.1130
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34148
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        20.816
_diffrn_reflns_theta_max         20.816
_diffrn_reflns_theta_min         1.492
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.650
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1186 before and 0.0726 after correction. The Ratio of minimum to maximum transmission is 0.7623. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2756
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.640
_refine_diff_density_min         -2.127
_refine_diff_density_rms         0.447
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         11098
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.1760
_refine_ls_R_factor_gt           0.1010
_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^)+(0.1582P)^2^+366.3956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2822
_refine_ls_wR_factor_ref         0.3543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6764
_reflns_number_total             11098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00428g7.cif
_cod_data_source_block           b
_cod_depositor_comments
'Adding full bibliography for 7247089--7247091.cif.'
_cod_database_code               7247089
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.765
_shelx_estimated_absorpt_t_min   0.602
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6B1-C10 = C6B3-C10
 1.54 with sigma of 0.02
 C6B5-C7 = C6B3-C7
 1.54 with sigma of 0.02
 O2D-C10
 2.4 with sigma of 0.04
 O2D-C7
 2.4 with sigma of 0.04
 C6B1-C6B3
 2.5 with sigma of 0.04
 C6B5-C6B3
 2.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O2C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uiso(C10) = Uiso(C7)
Uiso(C6B1) = Uiso(C6B5) = Uiso(C7) = Uiso(C10)
4. Others
 Sof(C6B5)=Sof(H6BC)=Sof(H6BD)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H6BG)=Sof(H6BH)=1-
 FVAR(1)
 Sof(C6B1)=Sof(H6BA)=Sof(H6BB)=Sof(H6BE)=Sof(H6BF)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1B1(H1BA,H1BB), C1B2(H1BC,H1BD), C1B3(H1BE,H1BF), C2B1(H2BA,H2BB), C2B2(H2BC,
 H2BD), C2B3(H2BE,H2BF), C3B1(H3BA,H3BB), C3B2(H3BC,H3BD), C3B3(H3BE,H3BF),
 C4B1(H4BA,H4BB), C4B2(H4BC,H4BD), C4B3(H4BE,H4BF), C5B1(H5BA,H5BB), C5B2(H5BC,
 H5BD), C5B3(H5BE,H5BF), C6B1(H6BA,H6BB), C6B5(H6BC,H6BD), C7(H7A,H7B),
 C6B3(H6BG,H6BH), C6B3(H6BE,H6BF), C7B1(H7BA,H7BB), C7B2(H7BC,H7BD), C7B3(H7BE,
 H7BF), C8B1(H8BA,H8BB), C8B2(H8BC,H8BD), C8B3(H8BE,H8BF), C10(H10A,H10B)
5.b Me refined with riding coordinates:
 C1B4(H1BG,H1BH,H1BI), C2B4(H2BG,H2BH,H2BI), C3B4(H3BG,H3BH,H3BI), C4B4(H4BG,
 H4BH,H4BI), C5B4(H5BG,H5BH,H5BI), C6B4(H6BI,H6BJ,H6BK), C7B4(H7BG,H7BH,H7BI),
 C8B4(H8BG,H8BH,H8BI)
5.c Aromatic/amide H refined with riding coordinates:
 C2C(H2C), C2D(H2D), C1C(H1C), C1D(H1D), C3C(H3C), C3D(H3D), C4C(H4C),
 C4D(H4D), C5C(H5C), C5D(H5D), C6C(H6C), C6D(H6D), C7C(H7C), C7D(H7D), C8C(H8C),
  C8D(H8D), C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23),
 C25(H25), C26(H26), C32(H32), C33(H33), C35(H35), C36(H36), C42(H42), C43(H43),
  C45(H45), C46(H46), C52(H52), C53(H53), C55(H55), C56(H56), C62(H62),
 C63(H63), C65(H65), C66(H66), C72(H72), C73(H73), C75(H75), C76(H76), C82(H82),
  C83(H83), C85(H85), C86(H86)
;
_shelx_res_checksum              32649
_olex2_submission_special_instructions 'No special instructions were received'