Stepwise spin-state switching in a manganese(III) complex.
Ghosh, Subrata; Bagchi, Sukanya; Das, Mayurika; Kamilya, Sujit; Mondal, Abhishake; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14776–14780; doi:10.1039/d0dt02746d

data_7705646
_publ_section_title
;
 Stepwise spin-state switching in a manganese(III) complex.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14776
_journal_page_last               14780
_journal_paper_doi               10.1039/d0dt02746d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C22 H26 Cl2 Mn N4 O2, C24 H20 B'
_chemical_formula_sum            'C46 H46 B Cl2 Mn N4 O2'
_chemical_formula_weight         823.52
_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
_audit_creation_date             2020-09-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-09-29 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.203(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3566(10)
_cell_length_b                   21.8039(15)
_cell_length_c                   14.4656(11)
_cell_measurement_reflns_used    6633
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      30.663
_cell_measurement_theta_min      1.664
_cell_volume                     4062.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1284
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            98532
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.664
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         7143
_refine_ls_number_restraints     423
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+3.6098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4763
_reflns_number_total             7143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02746d2.cif
_cod_data_source_block           240K
_cod_depositor_comments
'Adding full bibliography for 7705644--7705646.cif.'
_cod_database_code               7705646
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.913
_shelx_estimated_absorpt_t_min   0.670
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C29: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
Uanis(C26B) \\sim Ueq, Uanis(C27B) \\sim Ueq, Uanis(C28B) \\sim Ueq,
Uanis(C30B) \\sim Ueq, Uanis(C33B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C26A) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C28A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23B) \\sim Ueq, Uanis(C40B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C30B, B1B, C35B, C23B, C41B, C34B, C40B, C36B, C24B, C28B, C42B, C46B, C31B,
 C33B, C39B, C37B, C25B, C27B, C43B, C45B, C32B, C38B, C26B, C44B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C23A, C31A, C30A, C32A, C29, C33A, C34A, B1A, C35A, C41A, C40A, C36A, C24A,
 C28A, C42A, C46A, C39A, C37A, C25A, C27A, C43A, C45A, C38A, C26A, C44A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(B1B)=Sof(C31B)=Sof(H31B)=Sof(C30B)=Sof(H30B)=Sof(C32B)=Sof(H32B)=
 Sof(C33B)=Sof(H33B)=Sof(C34B)=Sof(H34B)=Sof(C35B)=Sof(C23B)=Sof(C41B)=
 Sof(C40B)=Sof(H40B)=Sof(C36B)=Sof(H36B)=Sof(C24B)=Sof(H24B)=Sof(C28B)=
 Sof(H28B)=Sof(C42B)=Sof(H42B)=Sof(C46B)=Sof(H46B)=Sof(C39B)=Sof(H39B)=
 Sof(C37B)=Sof(H37B)=Sof(C25B)=Sof(H25B)=Sof(C27B)=Sof(H27B)=Sof(C43B)=
 Sof(H43B)=Sof(C45B)=Sof(H45B)=Sof(C38B)=Sof(H38B)=Sof(C26B)=Sof(H26B)=
 Sof(C44B)=Sof(H44B)=1-FVAR(1)
 Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(H30A)=Sof(C32A)=Sof(H32A)=Sof(C34A)=
 Sof(H34A)=Sof(C35A)=Sof(C40A)=Sof(H40A)=Sof(C33A)=Sof(H33A)=Sof(C24A)=
 Sof(H24A)=Sof(C37A)=Sof(H37A)=Sof(C36A)=Sof(H36A)=Sof(C23A)=Sof(C25A)=
 Sof(H25A)=Sof(C39A)=Sof(H39A)=Sof(C38A)=Sof(H38A)=Sof(B1A)=Sof(C28A)=Sof(H28A)=
 Sof(C26A)=Sof(H26A)=Sof(C41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=
 Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C27A)=
 Sof(H27A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B), C14(H14A,H14B), C3(H3A,H3B), C15(H15A,H15B), C2(H2A,
 H2B), C1(H1A,H1B), C13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C31A(H31A), C8(H8), C10(H10), C30A(H30A), C11(H11), C32A(H32A), C34A(H34A),
 C40A(H40A), C18(H18), C21(H21), C33A(H33A), C24A(H24A), C20(H20), C37A(H37A),
 C36A(H36A), C25A(H25A), C39A(H39A), C38A(H38A), C28A(H28A), C26A(H26A),
 C42A(H42A), C43A(H43A), C44A(H44A), C45A(H45A), C46A(H46A), C27A(H27A),
 C31B(H31B), C30B(H30B), C32B(H32B), C33B(H33B), C34B(H34B), C40B(H40B),
 C36B(H36B), C24B(H24B), C28B(H28B), C42B(H42B), C46B(H46B), C39B(H39B),
 C37B(H37B), C25B(H25B), C27B(H27B), C43B(H43B), C45B(H45B), C38B(H38B),
 C26B(H26B), C44B(H44B)
;
_shelx_res_checksum              79886
_olex2_submission_special_instructions 'No special instructions were received'