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_1549369
_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         'C85 H44 Co F15 N8 O4 Sn'
_chemical_formula_sum            'C85 H44 Co F15 N8 O4 Sn'
_chemical_formula_weight         1703.90
_chemical_name_systematic        (TPFC)Sn-Co(TAP)
_chemical_properties_physical    ', Heat-sensitive,Light-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-05-16
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-03-29 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.735(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.250(5)
_cell_length_b                   13.082(3)
_cell_length_c                   32.044(9)
_cell_measurement_reflns_used    18067
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4497
_cell_measurement_theta_min      1.1887
_cell_volume                     7181(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution
;
'SHELXT (Sheldrick, 2014)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
scan:
    Number of images: 300
               Slice: -110.0000 - 40.0000
         Image width: 0.5000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 45.1782
              2theta: -19.9782
scan:
    Number of images: 300
               Slice: -110.0000 - 40.0000
         Image width: 0.5000
            Exp time: 20.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 270.0000
                 XTD: 45.1782
              2theta: -19.9782
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0549
_diffrn_orient_matrix_UB_12      -0.0114
_diffrn_orient_matrix_UB_13      -0.0163
_diffrn_orient_matrix_UB_21      -0.0212
_diffrn_orient_matrix_UB_22      -0.0698
_diffrn_orient_matrix_UB_23      -0.0227
_diffrn_orient_matrix_UB_31      -0.0027
_diffrn_orient_matrix_UB_32      0.0104
_diffrn_orient_matrix_UB_33      -0.0295
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            47149
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.409
_diffrn_reflns_theta_min         1.683
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       plate
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.558
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1104
_refine_ls_number_reflns         16271
_refine_ls_number_restraints     294
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0940
_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^)+(0.0624P)^2^+20.3502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2020
_refine_ls_wR_factor_ref         0.2127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13607
_reflns_number_total             16271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01269e2.cif
_cod_data_source_block           mx4830a_sq
_cod_depositor_comments
'Adding full bibliography for 1549367--1549371.cif.'
_cod_database_code               1549369
_diffrn_number_total             16990
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C79-C74 = C79-C78 = C78-C77
 1.39 with sigma of 0.01
 C79A-C78A = C78A-C77 = C77-C76
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F6 \\sim F7 \\sim F9 \\sim F10 \\sim C75 \\sim C76 \\sim C78 \\sim C79 \\sim
C76A \\sim C75A \\sim F6A \\sim F7A \\sim F10A \\sim F9A \\sim C79A \\sim C78A:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim
Ueq, Uanis(F10) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq,
Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C76A) \\sim Ueq, Uanis(C75A)
\\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F10A) \\sim Ueq,
Uanis(F9A) \\sim Ueq, Uanis(C79A) \\sim Ueq, Uanis(C78A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F9)=Sof(F10)=Sof(C78)=Sof(C79)=Sof(C76A)=Sof(C75A)=Sof(F6A)=Sof(F7A)=1-
 FVAR(1)
 Sof(F6)=Sof(F7)=Sof(C75)=Sof(C76)=Sof(F10A)=Sof(F9A)=Sof(C79A)=Sof(C78A)=
 FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C1AA(H1AA), C4AA(H4AA), C5AA(H5AA), C12(H12), C13(H13), C17(H17),
 C18(H18), C22(H22), C23(H23), C25(H25), C26(H26), C29(H29), C30(H30), C32(H32),
  C33(H33), C36(H36), C37(H37), C39(H39), C40(H40), C43(H43), C44(H44),
 C46(H46), C47(H47), C50(H50), C51(H51), C55(H55), C56(H56), C60(H60), C61(H61),
  C65(H65), C66(H66)
5.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C48(H48A,H48B,
 H48C)
;
_shelx_res_checksum              79968
_shelx_fab_checksum              23030
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'