Synthesis, structure and properties of coordination complexes of tin(ii) phthalocyanine and naphthalocyanine with transition metal fragments
Faraonov, Maxim A.; Yudanova, Evgeniya I.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Troyanov, Sergey I.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Konarev, Dmitri V.; CrystEngComm 25 (2023) 4620–4637; doi:10.1039/D3CE00564J

data_7247037
_publ_section_title
;
 Synthesis, structure and properties of coordination complexes of tin(ii)
 phthalocyanine and naphthalocyanine with transition metal fragments
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4620
_journal_page_last               4637
_journal_paper_doi               10.1039/D3CE00564J
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety
'C32 H16 N8 Sn, C11 O11 Ir4, C20 H30 Cr, C6 H4 Cl2'
_chemical_formula_sum            'C69 H50 Cl2 Cr Ir4 N8 O11 Sn'
_chemical_formula_weight         2177.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-05-20 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.1960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9638(3)
_cell_length_b                   19.8243(3)
_cell_length_c                   19.9815(3)
_cell_measurement_reflns_used    25146
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      31.4480
_cell_measurement_theta_min      2.0410
_cell_volume                     6680.43(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            77932
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_min         1.666
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.609
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_description       bulk
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.129
_refine_diff_density_max         1.679
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         22010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0189P)^2^+1.7140P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18189
_reflns_number_total             22010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00564j2.cif
_cod_data_source_block           DMCpCrIr4CO11SnPcC6H4Cl2
_cod_depositor_comments
'Adding full bibliography for 7247026--7247038.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7247037
_shelx_estimated_absorpt_t_min   0.302
_shelx_estimated_absorpt_t_max   0.403
_shelxl_version_number           2013-2
_shelx_res_checksum              28235