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_7719677
_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         'C56 H43 Ag Cl2 Ir N5, 2.5(C6 H6)'
_chemical_formula_sum            'C71 H58 Ag Cl2 Ir N5'
_chemical_formula_weight         1352.19
_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_block_doi                 10.5517/ccdc.csd.cc2lcv83
_audit_creation_date             2025-09-02
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-09 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                113.853(3)
_cell_angle_beta                 99.635(2)
_cell_angle_gamma                101.492(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6740(2)
_cell_length_b                   15.7863(2)
_cell_length_c                   16.6020(3)
_cell_measurement_reflns_used    23883
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9820
_cell_measurement_theta_min      3.0190
_cell_volume                     2860.85(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.42a (Rigaku OD, 2022)'
_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_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     38.00  67.00   0.50    0.13    --   61.49-125.00 120.00   58
  2  \w     66.00  95.00   0.50    0.13    --   71.73-125.00 120.00   58
  3  \w     38.00  64.00   0.50    0.13    --   61.49-125.00  60.00   52
  4  \w     33.00  62.00   0.50    0.13    --   61.49-125.00  30.00   58
  5  \w     37.00  99.00   0.50    0.13    --   74.93-125.00  90.00  124
  6  \w     55.00  95.00   0.50    0.13    --   71.73-125.00 -60.00   80
  7  \w     74.00  99.00   0.50    0.13    --   74.93-125.00 -60.00   50
  8  \w     37.00  64.00   0.50    0.13    --   61.49-125.00-120.00   54
  9  \w     37.00  63.00   0.50    0.13    --   74.93-125.00 -60.00   52
 10  \w     53.00  93.00   0.50    0.13    --   71.73-125.00-120.00   80
 11  \w     63.00  99.00   0.50    0.13    --   74.93-125.00-150.00   72
 12  \w     52.00  93.00   0.50    0.13    --   71.73-125.00-180.00   82
 13  \w     74.00  99.00   0.50    0.13    --   74.93-125.00-180.00   50
 14  \w     74.00  99.00   0.50    0.13    --   74.93-125.00-120.00   50
 15  \w     70.00  95.00   0.50    0.13    --   74.93-125.00 -30.00   50
 16  \w     55.00  99.00   0.50    0.13    --   74.93-125.00  30.00   88
 17  \w     74.00  99.00   0.50    0.13    --   74.93-125.00  60.00   50
 18  \w     74.00  99.00   0.50    0.13    --   74.93-125.00 120.00   50
 19  \w     38.00  96.00   0.50    0.13    --   76.54-117.00 146.66  116
 20  \w    -97.00 -49.00   0.50    0.13    --  -64.57 -15.00 -30.00   96
 21  \w   -105.00 -51.00   0.50    0.13    --  -64.57 -15.00  30.00  108
 22  \w   -115.00 -57.00   0.50    0.13    --  -77.85 -15.00  60.00  116
 23  \w   -105.00 -39.00   0.50    0.13    --  -64.57 -15.00 120.00  132
 24  \w   -106.00 -48.00   0.50    0.13    --  -71.19 -15.00 -90.00  116
 25  \w    -84.00 -43.00   0.50    0.13    --  -71.19   0.00-150.00   82
 26  \w    -96.00 -56.00   0.50    0.13    --  -71.19   0.00-180.00   80
 27  \w   -104.00 -46.00   0.50    0.13    --  -77.85   0.00 -90.00  116
 28  \w   -108.00 -49.00   0.50    0.13    --  -77.85   0.00 -30.00  118
 29  \w   -101.00 -46.00   0.50    0.13    --  -77.85 125.00 -90.00  110
 30  \w    -85.00 -59.00   0.50    0.13    --  -64.57 125.00-120.00   52
 31  \w    -59.00 -26.00   0.50    0.13    --  -64.57 125.00-180.00   66
 32  \w    -57.00 -27.00   0.50    0.13    --  -64.57 125.00-150.00   60
 33  \w    -57.00 -28.00   0.50    0.13    --  -64.57 125.00-120.00   58
 34  \w    -95.00 -38.00   0.50    0.13    --  -71.19 125.00-120.00  114
 35  \w    -94.00 -34.00   0.50    0.13    --  -71.19 125.00 -30.00  120
 36  \w    -92.00 -41.00   0.50    0.13    --  -71.19 125.00  30.00  102
 37  \w    -70.00 -26.00   0.50    0.13    --  -64.57 125.00  90.00   88
 38  \w    -88.00 -34.00   0.50    0.13    --  -71.19 125.00 120.00  108
 39  \w   -101.00 -40.00   0.50    0.13    --  -77.85 125.00-180.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_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  0.0229
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40094
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.400
_diffrn_reflns_theta_min         3.029
_exptl_absorpt_coefficient_mu    8.415
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.42a (Rigaku Oxford Diffraction, 2022)
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 violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       block
_exptl_crystal_F_000             1354
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.168
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+2.4757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10196
_reflns_number_total             10998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03034f2.cif
_cod_data_source_block           sk51
_cod_depositor_comments
'Adding full bibliography for 7719677--7719681.cif.'
_cod_original_cell_volume        2860.85(10)
_cod_database_code               7719677
_shelx_shelxl_version_number     2019/3
_exptl_absorpt_special_details   violet
_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. Shared sites
{N2, C2}
{C3, N3}
3. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(C2)
Uanis(C3) = Uanis(N3)
Uanis(N2) = Uanis(N3)
4. Others
 Sof(H31A)=Sof(H33A)=Sof(N3)=Sof(C2)=1-FVAR(1)
 Sof(H31)=Sof(H33)=Sof(N2)=Sof(C3)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18), C31(H31), C31(H31A),
 C33(H33), C33(H33A), 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), C61(H61), C62(H62), C63(H63), C64(H64),
 C65(H65), C66(H66), C81(H81), C82(H82), C83(H83), C71(H71), C72(H72), C73(H73),
  C74(H74), C75(H75), C76(H76)
5.b Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C)
;
_shelx_res_checksum              59764
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;