Imidazo[1,5]carbachlorin as a hybrid ligand.
Szydełko, Kinga; Koniarz, Sebastian; Białek, Michał J; Chmielewski, Piotr J.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 16461–16474; doi:10.1039/d4dt03034f

data_7719680
_publ_section_title
;
 Imidazo[1,5]carbachlorin as a hybrid ligand.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16461
_journal_page_last               16474
_journal_paper_doi               10.1039/d4dt03034f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C46 H28 Au1.90 Cl2.70 N5, C H2 Cl2'
_chemical_formula_sum            'C47 H30 Au1.9 Cl4.7 N5'
_chemical_formula_weight         1205.61
_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
_audit_creation_date             2025-09-29
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-03 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                110.8961(17)
_cell_angle_beta                 94.6483(15)
_cell_angle_gamma                100.4507(16)
_cell_formula_units_Z            2
_cell_length_a                   9.41147(18)
_cell_length_b                   14.0313(3)
_cell_length_c                   16.8034(3)
_cell_measurement_reflns_used    22139
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      75.4510
_cell_measurement_theta_min      2.8360
_cell_volume                     2012.83(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.123a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.123a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36698
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.720
_diffrn_reflns_theta_min         3.461
_exptl_absorpt_coefficient_mu    16.052
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.255
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.123a (Rigaku Oxford Diffraction, 2024)
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)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_description       needle
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.021
_refine_diff_density_max         1.833
_refine_diff_density_min         -2.039
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         8192
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0301P)^2^+16.1099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7358
_reflns_number_total             8192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03034f2.cif
_cod_data_source_block           sk36auimincp
_cod_depositor_comments
'Adding full bibliography for 7719677--7719681.cif.'
_cod_original_formula_sum        'C47 H30 Au1.90 Cl4.70 N5'
_cod_database_code               7719680
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.729
_shelx_estimated_absorpt_t_min   0.194
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{N2, C2}
{C3, N3}
3. Restrained distances
 C22A-Cl5A
 1.75 with sigma of 0.02
 Cl5-C22
 1.75 with sigma of 0.02
 Cl4-C22 \\sim Cl4-C22A
 with sigma of 0.02
 Cl5-C22 \\sim Cl5-C22A
 with sigma of 0.02
 C22-Cl5A \\sim C22A-Cl5A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C22A) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.2
Uanis(N2) = Uanis(C2)
Uanis(C3) = Uanis(N3)
Uanis(N2) = Uanis(N3)
5. Others
 Sof(H32A)=Sof(H34A)=Sof(N3)=Sof(C2)=1-FVAR(1)
 Sof(H32)=Sof(H34)=Sof(N2)=Sof(C3)=FVAR(1)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(Cl5A)=1-FVAR(2)
 Sof(Cl5)=Sof(C22A)=Sof(H22C)=Sof(H22D)=FVAR(2)
 Fixed Sof: Au2(0.9) Cl1(0.9) Cl2(0.9) Cl3(0.9)
6.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C22A(H22C,H22D)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18), C32(H32), C32(H32A),
 C34(H34), C34(H34A), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C152(H152),
 C153(H153), C154(H154), C155(H155), C156(H156), C202(H202), C203(H203),
 C204(H204), C205(H205), C206(H206)
;
_shelx_res_checksum              23475
_olex2_submission_special_instructions 'No special instructions were received'