#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/79/7027933.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027933
loop_
_publ_author_name
'Ni, Chengbao'
'Rekken, Brian'
'Fettinger, James C.'
'Long, Gary J.'
'Power, Philip P.'
_publ_section_title
;
 Two-coordinate, homoleptic manganese(ii) primary terphenyl amido
 complexes: the effects of secondary coordination on geometry and Lewis
 base complexation
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8349
_journal_page_last               8355
_journal_paper_doi               10.1039/b911978g
_journal_year                    2009
_chemical_formula_moiety         'C53 H57 Mn N3'
_chemical_formula_sum            'C53 H57 Mn N3'
_chemical_formula_weight         790.96
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2494(6)
_cell_length_b                   19.4114(12)
_cell_length_c                   21.9623(14)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.72
_cell_volume                     4369.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42899
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.9548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2008'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         5036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0505P)²+2.5364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                3689
_reflns_number_total             5036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911978gsup1.cif
_cod_data_source_block           pbcn_3
_cod_original_sg_symbol_H-M      'P bcn'
_cod_database_code               7027933
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.5000 0.247657(19) 0.7500 0.02375(11) Uani 1 2 d S
N1 N 0.44408(14) 0.21133(8) 0.66907(7) 0.0255(3) Uani 1 1 d .
H1 H 0.506(2) 0.2008(11) 0.6444(10) 0.034(6) Uiso 1 1 d .
N2 N 0.5000 0.35970(11) 0.7500 0.0280(5) Uani 1 2 d S
C1 C 0.33048(15) 0.18310(9) 0.64797(8) 0.0228(3) Uani 1 1 d .
C2 C 0.21235(16) 0.19397(9) 0.68008(8) 0.0243(4) Uani 1 1 d .
C3 C 0.09611(17) 0.16726(10) 0.65791(8) 0.0291(4) Uani 1 1 d .
H3A H 0.0175 0.1754 0.6797 0.035 Uiso 1 1 calc R
C4 C 0.09227(18) 0.12901(10) 0.60485(9) 0.0324(4) Uani 1 1 d .
H4A H 0.0119 0.1113 0.5900 0.039 Uiso 1 1 calc R
C5 C 0.20797(18) 0.11681(9) 0.57355(8) 0.0293(4) Uani 1 1 d .
H5A H 0.2061 0.0901 0.5373 0.035 Uiso 1 1 calc R
C6 C 0.32606(16) 0.14281(9) 0.59413(8) 0.0240(4) Uani 1 1 d .
C7 C 0.21507(15) 0.23494(9) 0.73731(8) 0.0244(4) Uani 1 1 d .
C8 C 0.24396(15) 0.20364(10) 0.79351(8) 0.0252(4) Uani 1 1 d .
C9 C 0.24759(16) 0.24404(10) 0.84614(8) 0.0298(4) Uani 1 1 d .
H9A H 0.2664 0.2227 0.8840 0.036 Uiso 1 1 calc R
C10 C 0.22454(17) 0.31420(11) 0.84467(9) 0.0327(4) Uani 1 1 d .
C11 C 0.19349(18) 0.34403(10) 0.78918(9) 0.0333(4) Uani 1 1 d .
H11A H 0.1753 0.3920 0.7877 0.040 Uiso 1 1 calc R
C12 C 0.18812(17) 0.30606(10) 0.73560(8) 0.0290(4) Uani 1 1 d .
C13 C 0.26820(18) 0.12722(10) 0.79740(9) 0.0318(4) Uani 1 1 d .
H13A H 0.3032 0.1159 0.8377 0.048 Uiso 1 1 calc R
H13B H 0.3311 0.1137 0.7660 0.048 Uiso 1 1 calc R
H13C H 0.1860 0.1024 0.7910 0.048 Uiso 1 1 calc R
C14 C 0.2347(2) 0.35765(13) 0.90150(10) 0.0464(5) Uani 1 1 d .
H14A H 0.2724 0.4026 0.8912 0.070 Uiso 1 1 calc R
H14B H 0.2906 0.3343 0.9312 0.070 Uiso 1 1 calc R
H14C H 0.1475 0.3642 0.9189 0.070 Uiso 1 1 calc R
C15 C 0.1562(2) 0.34035(11) 0.67618(9) 0.0375(5) Uani 1 1 d .
H15A H 0.1546 0.3904 0.6818 0.056 Uiso 1 1 calc R
H15B H 0.0705 0.3247 0.6620 0.056 Uiso 1 1 calc R
H15C H 0.2226 0.3284 0.6459 0.056 Uiso 1 1 calc R
C16 C 0.45135(17) 0.12626(9) 0.56210(7) 0.0243(4) Uani 1 1 d .
C17 C 0.51378(18) 0.06334(9) 0.57304(8) 0.0271(4) Uani 1 1 d .
C18 C 0.63118(18) 0.04906(9) 0.54386(8) 0.0296(4) Uani 1 1 d .
H18A H 0.6724 0.0060 0.5511 0.035 Uiso 1 1 calc R
C19 C 0.68986(18) 0.09542(10) 0.50472(8) 0.0287(4) Uani 1 1 d .
C20 C 0.62812(18) 0.15812(9) 0.49489(8) 0.0284(4) Uani 1 1 d .
H20A H 0.6670 0.1907 0.4682 0.034 Uiso 1 1 calc R
C21 C 0.51076(17) 0.17431(9) 0.52315(8) 0.0264(4) Uani 1 1 d .
C22 C 0.4584(2) 0.01161(10) 0.61730(9) 0.0359(4) Uani 1 1 d .
H22A H 0.5109 -0.0306 0.6162 0.054 Uiso 1 1 calc R
H22B H 0.3682 0.0008 0.6060 0.054 Uiso 1 1 calc R
H22C H 0.4601 0.0310 0.6585 0.054 Uiso 1 1 calc R
C23 C 0.81792(19) 0.07866(11) 0.47398(9) 0.0366(4) Uani 1 1 d .
H23A H 0.8589 0.0394 0.4946 0.055 Uiso 1 1 calc R
H23B H 0.8759 0.1187 0.4762 0.055 Uiso 1 1 calc R
H23C H 0.8020 0.0670 0.4312 0.055 Uiso 1 1 calc R
C24 C 0.4504(2) 0.24417(10) 0.51271(9) 0.0356(4) Uani 1 1 d .
H24A H 0.3611 0.2385 0.4975 0.053 Uiso 1 1 calc R
H24B H 0.5021 0.2696 0.4827 0.053 Uiso 1 1 calc R
H24C H 0.4486 0.2698 0.5511 0.053 Uiso 1 1 calc R
C25 C 0.52221(19) 0.39523(11) 0.80112(10) 0.0362(5) Uani 1 1 d .
H25A H 0.5376 0.3706 0.8378 0.043 Uiso 1 1 calc R
C26 C 0.5236(2) 0.46617(12) 0.80273(13) 0.0513(6) Uani 1 1 d .
H26A H 0.5406 0.4899 0.8397 0.062 Uiso 1 1 calc R
C27 C 0.5000 0.50183(17) 0.7500 0.0586(10) Uani 1 2 d S
H27 H 0.5000 0.5508 0.7500 0.070 Uiso 1 2 calc SR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Mn1 N1 138.62(9) . 3_656
N1 Mn1 N2 110.69(5) . .
N1 Mn1 N2 110.69(5) 3_656 .
C1 N1 Mn1 133.43(12) . .
C1 N1 H1 108.9(14) . .
Mn1 N1 H1 115.5(14) . .
C25 N2 C25 117.9(2) 3_656 .
C25 N2 Mn1 121.05(12) 3_656 .
C25 N2 Mn1 121.05(12) . .
N1 C1 C2 119.95(15) . .
N1 C1 C6 122.04(15) . .
C2 C1 C6 118.02(15) . .
C3 C2 C1 120.22(16) . .
C3 C2 C7 120.82(15) . .
C1 C2 C7 118.95(15) . .
C4 C3 C2 121.41(17) . .
C4 C3 H3A 119.3 . .
C2 C3 H3A 119.3 . .
C3 C4 C5 118.93(16) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
C6 C5 C4 121.39(17) . .
C6 C5 H5A 119.3 . .
C4 C5 H5A 119.3 . .
C5 C6 C1 120.01(16) . .
C5 C6 C16 121.10(15) . .
C1 C6 C16 118.82(15) . .
C8 C7 C12 119.20(16) . .
C8 C7 C2 120.95(16) . .
C12 C7 C2 119.85(15) . .
C9 C8 C7 119.26(17) . .
C9 C8 C13 120.09(16) . .
C7 C8 C13 120.63(16) . .
C10 C9 C8 121.94(17) . .
C10 C9 H9A 119.0 . .
C8 C9 H9A 119.0 . .
C9 C10 C11 118.12(18) . .
C9 C10 C14 121.27(19) . .
C11 C10 C14 120.60(19) . .
C10 C11 C12 122.13(18) . .
C10 C11 H11A 118.9 . .
C12 C11 H11A 118.9 . .
C11 C12 C7 119.30(17) . .
C11 C12 C15 120.64(17) . .
C7 C12 C15 120.05(17) . .
C8 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C10 C14 H14A 109.5 . .
C10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C21 119.07(16) . .
C17 C16 C6 119.87(15) . .
C21 C16 C6 120.99(16) . .
C18 C17 C16 119.36(16) . .
C18 C17 C22 119.31(17) . .
C16 C17 C22 121.31(16) . .
C19 C18 C17 122.21(17) . .
C19 C18 H18A 118.9 . .
C17 C18 H18A 118.9 . .
C18 C19 C20 117.98(17) . .
C18 C19 C23 121.03(17) . .
C20 C19 C23 120.99(17) . .
C19 C20 C21 121.54(17) . .
C19 C20 H20A 119.2 . .
C21 C20 H20A 119.2 . .
C20 C21 C16 119.82(16) . .
C20 C21 C24 119.39(16) . .
C16 C21 C24 120.78(16) . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C19 C23 H23A 109.5 . .
C19 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C19 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N2 C25 C26 122.6(2) . .
N2 C25 H25A 118.7 . .
C26 C25 H25A 118.7 . .
C27 C26 C25 118.8(2) . .
C27 C26 H26A 120.6 . .
C25 C26 H26A 120.6 . .
C26 C27 C26 119.3(3) . 3_656
C26 C27 H27 120.3 . .
C26 C27 H27 120.3 3_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N1 1.9963(15) .
Mn1 N1 1.9963(15) 3_656
Mn1 N2 2.175(2) .
N1 C1 1.368(2) .
N1 H1 0.86(2) .
N2 C25 1.337(2) 3_656
N2 C25 1.337(2) .
C1 C2 1.417(2) .
C1 C6 1.418(2) .
C2 C3 1.388(2) .
C2 C7 1.488(2) .
C3 C4 1.382(3) .
C3 H3A 0.9500 .
C4 C5 1.391(3) .
C4 H4A 0.9500 .
C5 C6 1.387(2) .
C5 H5A 0.9500 .
C6 C16 1.499(2) .
C7 C8 1.407(2) .
C7 C12 1.408(3) .
C8 C9 1.397(3) .
C8 C13 1.506(3) .
C9 C10 1.382(3) .
C9 H9A 0.9500 .
C10 C11 1.386(3) .
C10 C14 1.510(3) .
C11 C12 1.390(3) .
C11 H11A 0.9500 .
C12 C15 1.501(3) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.399(2) .
C16 C21 1.404(2) .
C17 C18 1.391(3) .
C17 C22 1.508(2) .
C18 C19 1.382(3) .
C18 H18A 0.9500 .
C19 C20 1.389(3) .
C19 C23 1.511(3) .
C20 C21 1.390(2) .
C20 H20A 0.9500 .
C21 C24 1.508(2) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.378(3) .
C25 H25A 0.9500 .
C26 C27 1.371(3) .
C26 H26A 0.9500 .
C27 C26 1.371(3) 3_656
C27 H27 0.9500 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139162854
