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_7712143
_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         'C96 H106 B2 Co2 Fe2 N30, 2(C2 H3 N), 2(Cl O4)'
_chemical_formula_sum            'C100 H112 B2 Cl2 Co2 Fe2 N32 O8'
_chemical_formula_weight         2212.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-15
_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                90
_cell_angle_beta                 91.011(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.8625(14)
_cell_length_b                   17.5476(10)
_cell_length_c                   27.2357(18)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      24.745
_cell_measurement_theta_min      2.306
_cell_volume                     10924.8(12)
_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      101.58
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0626
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            66802
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.808
_diffrn_reflns_theta_max         24.808
_diffrn_reflns_theta_min         2.306
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0942 before and 0.0697 after correction. The Ratio of minimum to maximum transmission is 0.8559. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear reddish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             4600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.817
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         9386
_refine_ls_number_restraints     922
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1019P)^2^+124.9095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2364
_refine_ls_wR_factor_ref         0.2573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7340
_reflns_number_total             9386
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03328c2.cif
_cod_data_source_block           100k1
_cod_depositor_comments
'Adding full bibliography for 7712143--7712148.cif.'
_cod_database_code               7712143
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.877
_shelx_estimated_absorpt_t_min   0.823
_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
 Cl1A-O2
 1.4 with sigma of 0.02
 C29-C28
 1.5 with sigma of 0.02
 H30B_$1-H30B_$2
 3 with sigma of 0.02
 H31A_$3-H29A
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C31, C32, C33, C34, C35, C36, C28, C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3B, Cl1B, O1B, O4, Cl1A, O3A, O1A, O2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C50 \\sim N16 \\sim C49: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O2 \\sim Cl1A \\sim O3A \\sim O1A \\sim O4 \\sim Cl1B \\sim O1B \\sim O3B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C1 \\sim C2 \\sim C13 \\sim C3 \\sim C42 \\sim C43 \\sim C9 \\sim C21 \\sim C40
\\sim C22 \\sim C14 \\sim C5 \\sim C41 \\sim C38 \\sim C15 \\sim C48 \\sim C11
\\sim C44 \\sim C39 \\sim C45 \\sim C8 \\sim C10 \\sim C20 \\sim C12 \\sim C47
\\sim C16 \\sim C4 \\sim C26 \\sim C7 \\sim C6 \\sim C18 \\sim C23 \\sim C25
\\sim C24 \\sim C17 \\sim C37 \\sim C46 \\sim C19 \\sim C27 \\sim C28 \\sim C49
\\sim C35 \\sim C36 \\sim C34 \\sim C33 \\sim C32 \\sim C31 \\sim C50 \\sim C29
\\sim C30: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl1A) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: Cl1A(0.5) O3A(0.5) O1A(0.5) O1B(0.5) O3B(0.5)
6.a Ternary CH refined with riding coordinates:
 B1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C35(H35A,H35B), C36(H36A,H36B), C34(H34A,H34B), C33(H33A,
 H33B), C32(H32A,H32B), C31(H31A,H31B), C29(H29A,H29B), C30(H30A,H30B)
6.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C41(H41), C15(H15), C48(H48), C11(H11), C44(H44), C10(H10),
 C20(H20), C47(H47), C26(H26), C7(H7), C6(H6), C23(H23), C25(H25), C17(H17),
 C37(H37), C27(H27)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C4(H4A,H4B,H4C), C46(H46A,H46B,H46C),
 C19(H19A,H19B,H19C), C50(H50A,H50B,H50C)
;
_shelx_res_checksum              17323
_shelx_hkl_checksum              66480
_shelx_fab_checksum              17139
_olex2_submission_special_instructions 'No special instructions were received'