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_7718339
_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_formula_moiety         'C30 H40 Mn N4 O4, 0.7(Br1), N0.3 O0.9'
_chemical_formula_sum            'C30 H40 Br0.7 Mn N4.3 O4.9'
_chemical_formula_weight         650.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-09-28
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-17 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                   8.1594(2)
_cell_length_b                   20.3505(4)
_cell_length_c                   17.5553(3)
_cell_measurement_reflns_used    464
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      1.872
_cell_measurement_theta_min      27.104
_cell_volume                     2915.02(10)
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38196
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.131
_diffrn_reflns_theta_min         2.001
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1355
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.998
_exptl_transmission_factor_min   0.992
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3448
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0374P)^2^+3.6221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2798
_reflns_number_total             3448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00238a2.cif
_cod_data_source_block           complex4_100
_cod_depositor_comments
'Adding full bibliography for 7718333--7718340.cif.'
_cod_original_formula_sum        'C30 H40 Br0.70 Mn N4.30 O4.90'
_cod_database_code               7718339
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.669
_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
 N3-O4 \\sim N3-O3
 with sigma of 0.01
3. Rigid body (RIGU) restrains
 O3, N3, O4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: Br1(0.35) O4(0.3) O3(0.15) N3(0.15)
 Fixed U11: N3(0.0275)
 Fixed U22: N3(0.0325)
 Fixed U33: N3(0.0275)
 Fixed X: N3(0.25)
 Fixed Y: N3(0.25)
 Fixed Z: N3(0.89341)
5.a Ternary CH refined with riding coordinates:
 N2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11)
5.d X=CH2 refined with riding coordinates:
 C10(H10A,H10B)
5.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_shelx_res_checksum              2143
_shelx_hkl_checksum              24113
_olex2_submission_special_instructions 'No special instructions were received'