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_7712146
_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
'C94 H104 B2 Co2 Fe2 N30, 2(C3 H7 N O), 2(Cl O4)'
_chemical_formula_sum            'C100 H118 B2 Cl2 Co2 Fe2 N32 O10'
_chemical_formula_weight         2250.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-14
_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                 109.343(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.146(3)
_cell_length_b                   14.8401(18)
_cell_length_c                   22.231(3)
_cell_measurement_reflns_used    67646
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      49.608
_cell_measurement_theta_min      4.626
_cell_volume                     6893.8(16)
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      260.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1247
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67646
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.804
_diffrn_reflns_theta_max         24.804
_diffrn_reflns_theta_min         2.313
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1640 before and 0.1051 after correction. The Ratio of minimum to maximum transmission is 0.5830. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_description       plate
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         11829
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0693
_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^)+(0.1106P)^2^+4.5744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2114
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7916
_reflns_number_total             11829
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03328c2.cif
_cod_data_source_block           260k2
_cod_depositor_comments
'Adding full bibliography for 7712143--7712148.cif.'
_cod_original_cell_volume        6893.7(14)
_cod_database_code               7712146
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.948
_shelx_estimated_absorpt_t_min   0.814
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C50 \\sim O1 \\sim C48 \\sim N16 \\sim C49: within 2A with sigma of 1 and sigma
for terminal atoms of 2
O3 \\sim Cl1 \\sim O2 \\sim O4 \\sim O5: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C50) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C31(H31A,H31B), C35(H35A,H35B), C33(H33A,H33B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C29(H29), C37(H37), C28(H28), C16(H16), C40(H40), C38(H38),
 C47(H47), C26(H26), C6(H6), C46(H46), C19(H19), C23(H23), C36(H36), C43(H43),
 C20(H20), C30(H30), C48(H48)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C4(H4A,H4B,H4C), C14(H14A,H14B,H14C),
 C18(H18A,H18B,H18C), C45(H45A,H45B,H45C), C22(H22A,H22B,H22C), C8(H8A,H8B,H8C),
  C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_shelx_res_checksum              9957
_shelx_hkl_checksum              39957
_shelx_fab_checksum              1469
_olex2_submission_special_instructions 'No special instructions were received'