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_7712145
_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   geom
_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                 109.157(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.745(3)
_cell_length_b                   14.6648(16)
_cell_length_c                   21.799(2)
_cell_measurement_reflns_used    54344
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.608
_cell_measurement_theta_min      4.706
_cell_volume                     6566.4(13)
_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      99.99
_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  0.1243
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54344
_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         2.353
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.565
_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 greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.138
_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         0.789
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         11248
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0869
_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^)+(0.1263P)^2^+18.3547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2238
_refine_ls_wR_factor_ref         0.2609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7206
_reflns_number_total             11248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03328c2.cif
_cod_data_source_block           100k1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7712143--7712148.cif.'
_cod_database_code               7712145
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.946
_shelx_estimated_absorpt_t_min   0.806
_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. Rigid bond restraints
 C32, C31, C33, C34, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O3 \\sim Cl1 \\sim O4 \\sim O2 \\sim O5: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
O1 \\sim C48 \\sim N16 \\sim C50 \\sim C49: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 B1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C34(H34A,H34B)
4.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C37(H37), C29(H29), C40(H40), C38(H38), C28(H28), C11(H11), C6(H6),
 C26(H26), C36(H36), C47(H47), C19(H19), C43(H43), C23(H23), C46(H46), C30(H30),
  C48(H48), C20(H20)
4.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C4(H4A,H4B,H4C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C),
 C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C50(H50A,H50B,H50C), C22(H22A,H22B,H22C),
  C45(H45A,H45B,H45C), C49(H49A,H49B,H49C)
;
_shelx_res_checksum              57612
_shelx_hkl_checksum              75152
_shelx_fab_checksum              67854
_olex2_submission_special_instructions 'No special instructions were received'