Thermo- and photo-induced electron transfer in a series of [Fe<sub>2</sub>Co<sub>2</sub>] capsules.
Meng, Lingyi; Deng, Yi-Fei; Holmes, Stephen M.; Zhang, Yuan-Zhu; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1616–1622; doi:10.1039/d2dt03328c

data_7712144
_publ_section_title
;
 Thermo- and photo-induced electron transfer in a series of
 [Fe<sub>2</sub>Co<sub>2</sub>] capsules.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1616
_journal_page_last               1622
_journal_paper_doi               10.1039/d2dt03328c
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety
'C106 H128 B2 Co2 Fe2 N30, 2(Cl O4), 5(C2 H3 N)'
_chemical_formula_sum            'C116 H143 B2 Cl2 Co2 Fe2 N35 O8'
_chemical_formula_weight         2477.73
_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     dual
_audit_creation_date             2020-06-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-06 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                73.466(2)
_cell_angle_beta                 74.402(2)
_cell_angle_gamma                70.073(2)
_cell_formula_units_Z            1
_cell_length_a                   14.0286(7)
_cell_length_b                   15.5718(8)
_cell_length_c                   16.0029(8)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.491
_cell_measurement_theta_min      2.585
_cell_volume                     3092.8(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.72
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32824
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.490
_diffrn_reflns_theta_min         2.262
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1174 before and 0.0775 after correction. The Ratio of minimum to maximum transmission is 0.7477. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'dull reddish green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       plate
_exptl_crystal_F_000             1298
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.899
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         12701
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0820
_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^)+(0.1006P)^2^+11.2463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9247
_reflns_number_total             12701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03328c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7712143--7712148.cif.'
_cod_database_code               7712144
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.942
_shelx_estimated_absorpt_t_min   0.794
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C57A_$1-N17A
 1.2 with sigma of 0.02
 C57A_$1-C56A_$1
 1.5 with sigma of 0.02
 C58B-C59
 1.5 with sigma of 0.02
 N18-C59
 1.2 with sigma of 0.02
 C59-C58A
 1.5 with sigma of 0.02
 C36-C35
 1.5 with sigma of 0.02
 C36-C37
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C39 \\sim
C38 \\sim C40 \\sim C41: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Fixed Sof: N17A(0.5) C57A(0.5) C56A(0.5) H56a(0.5) H56b(0.5) H56c(0.5)
 C58B(0.5) H58a(0.5) H58b(0.5) H58c(0.5) C58A(0.5) H58d(0.5) H58e(0.5) H58f(0.5)
5.a Ternary CH refined with riding coordinates:
 B1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C40(H40a,H40b), C41(H41a,H41b), C31(H31a,H31b), C39(H39a,H39b), C38(H38a,
 H38b), C33(H33a,H33b), C36(H36a,H36b), C34(H34a,H34b), C35(H35a,H35b),
 C32(H32a,H32b), C37(H37a,H37b)
5.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C29(H29), C46(H46), C52(H52), C26(H26), C16(H16), C53(H53),
 C19(H19), C6(H6), C49(H49), C28(H28), C20(H20), C43(H43), C44(H44), C11(H11),
 C42(H42), C30(H30)
5.d Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C4(H4a,H4b,H4c), C9(H9a,H9b,H9c), C8(H8a,H8b,H8c),
 C18(H18a,H18b,H18c), C24(H24a,H24b,H24c), C51(H51a,H51b,H51c), C13(H13a,H13b,
 H13c), C54(H54a,H54b,H54c), C56A(H56a,H56b,H56c), C58B(H58a,H58b,H58c),
 C58A(H58d,H58e,H58f)
;
_shelx_res_checksum              76026
_shelx_hkl_checksum              77467
_olex2_submission_special_instructions 'No special instructions were received'