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_7705644
_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         823.571
_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'
_symmetry_Int_Tables_number      14
_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                 116.711(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2627(5)
_cell_length_b                   21.6172(8)
_cell_length_c                   14.4837(5)
_cell_measurement_reflns_used    8201
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.738
_cell_measurement_theta_min      1.664
_cell_volume                     3989.1(3)
_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  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'Olex2 1.3 (Dolomanov et al., 2009)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9957
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            171961
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9957
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.74
_diffrn_reflns_theta_min         1.66
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.510
_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    1.365
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1723.185
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.8132
_refine_diff_density_min         -0.8350
_refine_diff_density_rms         0.0758
_refine_ls_d_res_high            0.6953
_refine_ls_d_res_low             12.2345
_refine_ls_goodness_of_fit_ref   1.0535
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    117
_refine_ls_number_parameters     747
_refine_ls_number_reflns         12377
_refine_ls_number_restraints     444
_refine_ls_restrained_S_all      1.0339
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+5.5712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -20
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              -10
_reflns_number_gt                10956
_reflns_number_total             12377
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt02746d2.cif
_cod_data_source_block           100K
_cod_depositor_comments
'Adding full bibliography for 7705644--7705646.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7705644
_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
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
3. Rigid body (RIGU) restrains
 C30B, B1B, C29B, 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, C29A, 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(C29B)=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(C29A)=
 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)
;
_olex2_submission_special_instructions 'No special instructions were received'