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_7712147
_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 H112 B2 Co2 Fe2 N30, 2(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H118 B2 Cl2 Co2 Fe2 N32 O8'
_chemical_formula_weight         2218.34
_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             2019-11-19
_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                 91.420(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.019(4)
_cell_length_b                   17.917(3)
_cell_length_c                   27.567(5)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      24.745
_cell_measurement_theta_min      2.306
_cell_volume                     11366(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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      260.01
_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  0.0631
_diffrn_reflns_av_unetI/netI     0.0387
_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       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            68940
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.778
_diffrn_reflns_theta_max         24.778
_diffrn_reflns_theta_min         2.273
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.650
_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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       block
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         9728
_refine_ls_number_restraints     901
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+69.2236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7450
_reflns_number_total             9728
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03328c2.cif
_cod_data_source_block           260k1
_cod_depositor_comments
'Adding full bibliography for 7712143--7712148.cif.'
_cod_original_cell_volume        11366(4)
_cod_database_code               7712147
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.881
_shelx_estimated_absorpt_t_min   0.829
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50-C49
 1.5 with sigma of 0.02
 C49-N16
 1.15 with sigma of 0.02
 C28-C29
 1.5 with sigma of 0.02
 C31-C30
 1.5 with sigma of 0.02
 N16-C50
 2.7 with sigma of 0.02
3. Rigid bond restraints
 Cl1B, O4, O3A, O3B, Cl1A, O1, O2B, O2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C30, C31, C32, C33, C34, C35, C36, N13, C37, C29, C28, N12, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C49 \\sim N16 \\sim C50: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.02
Cl1A \\sim O2B \\sim O1 \\sim O2A \\sim Cl1B \\sim O4 \\sim O3B \\sim O3A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim
C36: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C1 \\sim C21 \\sim C2 \\sim C13 \\sim C42 \\sim C43 \\sim C22 \\sim C3 \\sim
C38 \\sim C5 \\sim C9 \\sim C16 \\sim C26 \\sim C20 \\sim C48 \\sim C10 \\sim
C4 \\sim C11 \\sim C14 \\sim C41 \\sim C44 \\sim C15 \\sim C40 \\sim C39 \\sim
C23 \\sim C8 \\sim C45 \\sim C18 \\sim C7 \\sim C6 \\sim C17 \\sim C24 \\sim
C47 \\sim C12 \\sim C25 \\sim C27 \\sim C37 \\sim C46 \\sim C19 \\sim C36 \\sim
C35 \\sim C34 \\sim C49 \\sim C50 \\sim C33 \\sim C32 \\sim C31 \\sim C28 \\sim
C29 \\sim C30: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(N16) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O3B(0.5) O3A(0.5) O2B(0.5) O2A(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C35(H35A,H35B), C34(H34A,H34B), C33(H33A,H33B), C32(H32A,
 H32B), C31(H31A,H31B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B)
6.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C16(H16), C26(H26), C20(H20), C48(H48), C10(H10), C11(H11),
 C14(H14), C41(H41), C44(H44), C15(H15), C39(H39), C23(H23), N12(H12), C7(H7),
 C6(H6), C17(H17), C47(H47), C25(H25), N13(H13), C27(H27), C37(H37)
6.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C46(H46A,H46B,H46C),
 C19(H19A,H19B,H19C), C50(H50A,H50B,H50C)
;
_shelx_res_checksum              392
_shelx_hkl_checksum              42926
_shelx_fab_checksum              57097
_olex2_submission_special_instructions 'No special instructions were received'