Thermodynamic and reactivity studies of a tin corrole-cobalt porphyrin heterobimetallic complex.
Wang, Zikuan; Yao, Zhengmin; Lyu, Zeyu; Xiong, Qinsi; Wang, Bingwu; Fu, Xuefeng; Chemical science 9 (2018) 4999–5007; doi:10.1039/c8sc01269e

data_1549370
_publ_section_title
;
 Thermodynamic and reactivity studies of a tin corrole-cobalt porphyrin
 heterobimetallic complex.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              4999
_journal_page_last               5007
_journal_paper_doi               10.1039/c8sc01269e
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C74 H16 F30 N8 O Sn2'
_chemical_formula_sum            'C74 H16 F30 N8 O Sn2'
_chemical_formula_weight         1840.33
_chemical_name_systematic        (TPFC)Sn-O-Sn(TPFC)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-29 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                101.533(2)
_cell_angle_beta                 90.070(2)
_cell_angle_gamma                106.286(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8962(18)
_cell_length_b                   15.333(2)
_cell_length_c                   21.248(3)
_cell_measurement_reflns_used    11066
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     3944.2(9)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55543
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         1.415
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.444
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1148
_refine_ls_number_reflns         17963
_refine_ls_number_restraints     427
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0526P)^2^+6.9802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16473
_reflns_number_total             17963
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01269e2.cif
_cod_data_source_block           mx5350_sq
_cod_depositor_comments
'Adding full bibliography for 1549367--1549371.cif.'
_cod_original_cell_volume        3944.1(10)
_cod_database_code               1549370
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C8A-C7A = C7A-C6A = C6A-C11A = C11A-C10A = C9A-C10A = C9A-C8A
 1.39 with sigma of 0.01
 F2A-C8A
 1.36 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F2 \\sim F3 \\sim F4 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim F3A \\sim F4A
\\sim C9A \\sim C10A \\sim C7A \\sim F1A \\sim C8A \\sim F2A \\sim F5 \\sim C11
\\sim C11A \\sim C6 \\sim C6A \\sim F5A \\sim F1: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(F5) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F4A) \\sim Ueq,
Uanis(C9A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C6A)
\\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(C8A) \\sim Ueq,
Uanis(F2A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F3A)=Sof(F4A)=Sof(C9A)=Sof(C10A)=Sof(F5A)=1-FVAR(1)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(C9)=Sof(C10)=FVAR(1)
 Sof(C11A)=1-FVAR(2)
 Sof(C11)=FVAR(2)
 Sof(C6A)=Sof(C7A)=Sof(F8A)=Sof(F1A)=1-FVAR(3)
 Sof(F1)=Sof(F8)=Sof(C6)=Sof(C7)=FVAR(3)
 Sof(C8A)=Sof(F2A)=1-FVAR(4)
 Sof(F2)=Sof(C8)=FVAR(4)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C13(H13), C14(H14), C24(H24), C25(H25), C35(H35), C36(H36),
 C39(H39), C40(H40), C50(H50), C51(H51), C61(H61), C62(H62), C72(H72), C73(H73)
;
_shelx_res_checksum              22812
_shelx_fab_checksum              49845
_shelx_shelxl_version_number     2014/7