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_7705645
_publ_section_title
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 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, 1(C24 H20 B1)'
_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   geom
_atom_sites_solution_primary     iterative
_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                 116.523(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2615(10)
_cell_length_b                   21.6350(14)
_cell_length_c                   14.4098(10)
_cell_measurement_reflns_used    8258
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.619
_cell_measurement_theta_min      0.941
_cell_volume                     3978.2(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      120(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  0.1361
_diffrn_reflns_av_unetI/netI     0.0848
_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       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            92285
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         1.670
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.375
_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         0.356
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         8238
_refine_ls_number_restraints     414
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0768
_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^)+18.1216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5405
_reflns_number_total             8238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02746d2.cif
_cod_data_source_block           120K
_cod_depositor_comments
'Adding full bibliography for 7705644--7705646.cif.'
_cod_database_code               7705645
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.915
_shelx_estimated_absorpt_t_min   0.672
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C30B) \\sim Ueq, Uanis(C31B) \\sim Ueq, Uanis(C32B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C42B, B1B, C29B, C35B, C23B, C41B, C34B, C30B, C36B, C40B, C28B, C24B, C46B,
 C33B, C31B, C37B, C39B, C27B, C25B, C45B, C43B, C32B, C38B, C26B, C44B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C39B, B1B, C29B, C35B, C23B, C41B, C34B, C30B, C36B, C40B, C28B, C24B, C46B,
 C42B, C33B, C31B, C37B, C27B, C25B, C45B, C43B, C32B, C38B, C26B, C44B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C24A, C29A, C34A, C30A, B1A, C33A, C31A, C41A, C35A, C23A, C32A, C46A, C42A,
 C36A, C40A, C28A, C45A, C43A, C37A, C39A, C27A, C25A, C44A, C38A, C26A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(B1B)=Sof(C29B)=Sof(C34B)=Sof(H34B)=Sof(C30B)=Sof(H30B)=Sof(C33B)=
 Sof(H33B)=Sof(C31B)=Sof(H31B)=Sof(C35B)=Sof(C23B)=Sof(C41B)=Sof(C32B)=
 Sof(H32B)=Sof(C36B)=Sof(H36B)=Sof(C40B)=Sof(H40B)=Sof(C28B)=Sof(H28B)=
 Sof(C24B)=Sof(H24B)=Sof(C46B)=Sof(H46B)=Sof(C42B)=Sof(H42B)=Sof(C37B)=
 Sof(H37B)=Sof(C39B)=Sof(H39B)=Sof(C27B)=Sof(H27B)=Sof(C25B)=Sof(H25B)=
 Sof(C45B)=Sof(H45B)=Sof(C43B)=Sof(H43B)=Sof(C38B)=Sof(H38B)=Sof(C26B)=
 Sof(H26B)=Sof(C44B)=Sof(H44B)=1-FVAR(1)
 Sof(C29A)=Sof(C34A)=Sof(H34A)=Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(H30A)=
 Sof(C33A)=Sof(H33A)=Sof(C40A)=Sof(H40A)=Sof(C32A)=Sof(H32A)=Sof(C35A)=
 Sof(C28A)=Sof(H28A)=Sof(C23A)=Sof(C39A)=Sof(H39A)=Sof(C27A)=Sof(H27A)=
 Sof(C38A)=Sof(H38A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(B1A)=Sof(C41A)=
 Sof(C46A)=Sof(H46A)=Sof(C45A)=Sof(H45A)=Sof(C44A)=Sof(H44A)=Sof(C43A)=
 Sof(H43A)=Sof(C42A)=Sof(H42A)=Sof(C24A)=Sof(H24A)=Sof(C26A)=Sof(H26A)=
 Sof(C25A)=Sof(H25A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 N2(H2), N1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C3(H3A,H3B), C2(H2A,H2B), C1(H1A,H1B), C13(H13A,H13B), C15(H15A,
 H15B), C4(H4A,H4B), C14(H14A,H14B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C10(H10), C21(H21), C34A(H34A), C31A(H31A), C30A(H30A),
 C8(H8), C33A(H33A), C40A(H40A), C20(H20), C32A(H32A), C18(H18), C28A(H28A),
 C16(H16), C39A(H39A), C27A(H27A), C38A(H38A), C36A(H36A), C37A(H37A),
 C46A(H46A), C45A(H45A), C44A(H44A), C43A(H43A), C42A(H42A), C24A(H24A),
 C26A(H26A), C25A(H25A), C34B(H34B), C30B(H30B), C33B(H33B), C31B(H31B),
 C32B(H32B), C36B(H36B), C40B(H40B), C28B(H28B), C24B(H24B), C46B(H46B),
 C42B(H42B), C37B(H37B), C39B(H39B), C27B(H27B), C25B(H25B), C45B(H45B),
 C43B(H43B), C38B(H38B), C26B(H26B), C44B(H44B)
;
_shelx_res_checksum              94459
_olex2_submission_special_instructions 'No special instructions were received'