Bimetallic neutral and anionic complexes of transition metal (Co, Mn) carbonyls with indium (III) phthalocyanine
Faraonov, Maxim A.; Yudanova, Evgeniya I.; Kuzmin, Alexey V.; Yakushev, Ilya A.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Konarev, Dmitri V.; Dalton Transactions  (2023) –; doi:10.1039/D3DT01498C

data_7713621
_publ_section_title
;
 Bimetallic neutral and anionic complexes of transition metal (Co, Mn)
 carbonyls with indium (III) phthalocyanine
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01498C
_journal_year                    2023
_chemical_formula_moiety         'C32 H16 N8 In, C4 O4 Co'
_chemical_formula_sum            'C36 H16 Co In N8 O4'
_chemical_formula_weight         798.32
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-05-18 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                109.710(5)
_cell_angle_beta                 90.014(5)
_cell_angle_gamma                94.330(5)
_cell_formula_units_Z            2
_cell_length_a                   10.382(5)
_cell_length_b                   10.695(5)
_cell_length_c                   14.477(5)
_cell_measurement_reflns_used    8447
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.2330
_cell_measurement_theta_min      2.4920
_cell_volume                     1508.4(11)
_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 10.4566
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10812
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_min         2.029
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       bulk
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.108
_refine_diff_density_max         6.901
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         10812
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      29.586
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0934P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9628
_reflns_number_total             10812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01498c2.cif
_cod_data_source_block           CoCO4InPc
_cod_database_code               7713621
_shelx_estimated_absorpt_t_min   0.740
_shelx_estimated_absorpt_t_max   0.866
_shelxl_version_number           2013-2
_shelx_res_checksum              77545