Modulation of the spin crossover behaviour in four manganese(III) complexes through cation-anion interactions.
Malik, Suvamoy; Brandão, Paula; Benmansour, Samia; Gómez-García, Carlos J; Saha, Amrita; Dalton transactions (Cambridge, England : 2003) 54 (2025) 6645–6652; doi:10.1039/d5dt00238a

data_7718340
_publ_section_title
;
 Modulation of the spin crossover behaviour in four manganese(III)
 complexes through cation-anion interactions.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6645
_journal_page_last               6652
_journal_paper_doi               10.1039/d5dt00238a
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C30 H40 Mn N4 O4, B0.689 F3.907'
_chemical_formula_sum            'C30 H40 B0.689 F3.907 Mn N4 O4'
_chemical_formula_weight         662.432
_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_Hall           'I 2 -2c'
_space_group_name_H-M_alt        'I b a 2'
_symmetry_Int_Tables_number      45
_audit_creation_date             2025-01-17
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-22 deposited with the CCDC.	2025-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.230(2)
_cell_length_b                   8.2512(6)
_cell_length_c                   18.3902(13)
_cell_measurement_reflns_used    464
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.104
_cell_measurement_theta_min      1.872
_cell_volume                     3069.7(4)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.9819
_diffrn_reflns_Laue_measured_fraction_max 0.9878
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56822
_diffrn_reflns_point_group_measured_fraction_full 0.9831
_diffrn_reflns_point_group_measured_fraction_max 0.9887
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         4.43
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       block
_exptl_crystal_F_000             1386.428
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.998
_exptl_transmission_factor_min   0.992
_refine_diff_density_max         1.0434
_refine_diff_density_min         -0.6588
_refine_diff_density_rms         0.0776
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.022(7)
_refine_ls_d_res_high            0.7302
_refine_ls_d_res_low             4.5975
_refine_ls_goodness_of_fit_ref   1.0380
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     216
_refine_ls_number_reflns         4099
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.0322
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+7.6414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1590
_reflns_Friedel_coverage         0.990
_reflns_limit_h_max              27
_reflns_limit_h_min              -27
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_gt                3774
_reflns_number_total             4099
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt00238a2.cif
_cod_data_source_block           complex2_100
_cod_depositor_comments
'Adding full bibliography for 7718333--7718340.cif.'
_cod_original_cell_volume        3069.8(5)
_cod_original_sg_symbol_Hall     ' I 2 -2c'
_cod_database_code               7718340
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.95(3)
 0.05(3)
2. Fixed Uiso
 At 1.2 times of:
  All B(F) groups, All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 B6-F3
 1.35 with sigma of 0.02
 B6-F2
 1.35 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(F3) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(B6) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 F3, F1, B6, F2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(B6)=Sof(F4)=FVAR(1)
 Fixed Sof: F1(0.375) F2(0.75)
7.a Ternary CH refined with riding coordinates:
 N2(H2)
7.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C12(H12a,H12b), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11)
7.d X=CH2 refined with riding coordinates:
 C10(H10a,H10b)
7.e Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c)
;
_olex2_submission_special_instructions 'No special instructions were received'