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#$Date: 2022-11-15 10:11:45 +0200 (Tue, 15 Nov 2022) $
#$Revision: 279281 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/60/8106087.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8106087
loop_
_publ_author_name
'Li, Jing'
'Jia, Hao-Ran'
'Sun, Yin-Xia'
_publ_section_title
;
 Crystal structure of dimethanol-bis(\m2-methanol-\k2
 O:O)-bis{3-((4-methoxy-2-oxidobenzylidene)amino)-2-oxo-2H-chromen-4-olato-κ3
 O,N,O′}dimanganese(II), C38H38Mn2N2O14
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              165
_journal_page_last               167
_journal_paper_doi               10.1515/ncrs-2017-0098
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C38 H38 Mn2 N2 O14'
_chemical_formula_sum            'C38 H38 Mn2 N2 O14'
_chemical_formula_weight         856.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                113.44(2)
_cell_angle_beta                 93.369(16)
_cell_angle_gamma                107.890(16)
_cell_formula_units_Z            1
_cell_length_a                   8.2828(12)
_cell_length_b                   10.428(2)
_cell_length_c                   12.152(3)
_cell_measurement_reflns_used    1086
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.8030
_cell_measurement_theta_min      3.7270
_cell_volume                     896.5(4)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5872
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.8471
_exptl_absorpt_correction_T_min  0.8111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3530
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0266P)²+0.5715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                2422
_reflns_number_total             3530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0098_suppl.cif
_cod_data_source_block           s007
_cod_original_cell_volume        896.5(3)
_cod_database_code               8106087
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.05973(7) 0.38312(6) 0.52183(5) 0.02963(17) Uani 1 1 d D . .
O1 O -0.3712(4) 0.3542(3) 0.9495(3) 0.0550(9) Uani 1 1 d . . .
O2 O -0.0092(3) 0.4163(3) 0.6717(2) 0.0353(7) Uani 1 1 d . . .
O3 O 0.1492(3) 0.3246(2) 0.3722(2) 0.0340(6) Uani 1 1 d . . .
O4 O -0.1894(4) -0.1680(3) 0.2913(3) 0.0482(8) Uani 1 1 d . . .
O5 O -0.0209(3) -0.1284(3) 0.1658(2) 0.0394(7) Uani 1 1 d . . .
O6 O 0.3007(3) 0.3707(3) 0.6148(3) 0.0492(8) Uani 1 1 d D . .
H6 H 0.289(2) 0.344(3) 0.6724(17) 0.074 Uiso 1 1 d D . .
O7 O 0.1609(3) 0.5887(2) 0.5641(2) 0.0302(6) Uani 1 1 d D . .
N1 N -0.0660(4) 0.1606(3) 0.4555(3) 0.0285(7) Uani 1 1 d . . .
C1 C -0.1377(4) 0.3268(4) 0.6954(3) 0.0305(9) Uani 1 1 d . . .
C2 C -0.1874(4) 0.3893(4) 0.8081(3) 0.0345(9) Uani 1 1 d . . .
H2 H -0.1314 0.4904 0.8608 0.041 Uiso 1 1 calc R . .
C3 C -0.3184(5) 0.3013(4) 0.8404(4) 0.0398(10) Uani 1 1 d . . .
C4 C -0.4051(5) 0.1503(4) 0.7636(4) 0.0422(11) Uani 1 1 d . . .
H4 H -0.4955 0.0928 0.7855 0.051 Uiso 1 1 calc R . .
C5 C -0.3566(5) 0.0879(4) 0.6569(4) 0.0381(10) Uani 1 1 d . . .
H5 H -0.4123 -0.0142 0.6073 0.046 Uiso 1 1 calc R . .
C6 C -0.2230(5) 0.1723(4) 0.6167(3) 0.0332(9) Uani 1 1 d . . .
C7 C -0.1795(5) 0.0972(4) 0.5035(3) 0.0342(9) Uani 1 1 d . . .
H7A H -0.2375 -0.0058 0.4607 0.041 Uiso 1 1 calc R . .
C8 C -0.0194(4) 0.0837(4) 0.3417(3) 0.0310(9) Uani 1 1 d . . .
C9 C 0.0964(4) 0.1801(4) 0.3061(3) 0.0294(9) Uani 1 1 d . . .
C10 C 0.1598(4) 0.1200(4) 0.1963(3) 0.0304(9) Uani 1 1 d . . .
C11 C 0.2781(5) 0.2061(5) 0.1537(4) 0.0440(11) Uani 1 1 d . . .
H11 H 0.3194 0.3101 0.1962 0.053 Uiso 1 1 calc R . .
C12 C 0.3350(5) 0.1391(5) 0.0491(4) 0.0526(13) Uani 1 1 d . . .
H12 H 0.4152 0.1972 0.0212 0.063 Uiso 1 1 calc R . .
C13 C 0.2727(5) -0.0137(5) -0.0134(4) 0.0516(12) Uani 1 1 d . . .
H13 H 0.3125 -0.0581 -0.0837 0.062 Uiso 1 1 calc R . .
C14 C 0.1537(5) -0.1038(5) 0.0235(4) 0.0477(12) Uani 1 1 d . . .
H14 H 0.1123 -0.2076 -0.0210 0.057 Uiso 1 1 calc R . .
C15 C 0.0971(5) -0.0365(4) 0.1286(4) 0.0371(10) Uani 1 1 d . . .
C16 C -0.0835(5) -0.0740(4) 0.2703(3) 0.0335(9) Uani 1 1 d . . .
C17 C -0.2836(6) 0.5068(5) 1.0355(4) 0.0605(15) Uani 1 1 d . . .
H17A H -0.2901 0.5708 0.9977 0.091 Uiso 1 1 calc R . .
H17B H -0.1642 0.5235 1.0616 0.091 Uiso 1 1 calc R . .
H17C H -0.3374 0.5290 1.1053 0.091 Uiso 1 1 calc R . .
C18 C 0.4554(6) 0.3601(5) 0.5764(5) 0.0628(14) Uani 1 1 d D . .
H18A H 0.4336 0.3118 0.4884 0.094 Uiso 1 1 calc R . .
H18B H 0.4962 0.3025 0.6084 0.094 Uiso 1 1 calc R . .
H18C H 0.5416 0.4588 0.6061 0.094 Uiso 1 1 calc R . .
C19 C 0.2679(5) 0.6924(4) 0.6791(4) 0.0483(12) Uani 1 1 d D . .
H19A H 0.2075 0.6846 0.7426 0.072 Uiso 1 1 calc R . .
H19B H 0.2976 0.7920 0.6855 0.072 Uiso 1 1 calc R . .
H19C H 0.3718 0.6715 0.6880 0.072 Uiso 1 1 calc R . .
H7 H 0.191(4) 0.601(3) 0.5012(17) 0.058 Uiso 1 1 d D . .
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'
Mn Mn 0.3368 0.7283 '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'
O O 0.0106 0.0060 '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
O2 Mn1 O7 93.44(11) . .
O2 Mn1 O3 169.49(12) . .
O7 Mn1 O3 93.30(10) . .
O2 Mn1 N1 91.45(11) . .
O7 Mn1 N1 172.17(12) . .
O3 Mn1 N1 82.76(11) . .
O2 Mn1 O7 95.84(11) . 2_566
O7 Mn1 O7 81.30(10) . 2_566
O3 Mn1 O7 93.14(10) . 2_566
N1 Mn1 O7 92.13(11) . 2_566
O2 Mn1 O6 84.66(11) . .
O7 Mn1 O6 94.76(11) . .
O3 Mn1 O6 86.76(11) . .
N1 Mn1 O6 91.78(11) . .
O7 Mn1 O6 176.04(9) 2_566 .
O2 Mn1 Mn1 96.23(9) . 2_566
O7 Mn1 Mn1 44.58(8) . 2_566
O3 Mn1 Mn1 94.23(8) . 2_566
N1 Mn1 Mn1 128.73(9) . 2_566
O7 Mn1 Mn1 36.72(6) 2_566 2_566
O6 Mn1 Mn1 139.34(8) . 2_566
C3 O1 C17 118.7(3) . .
C1 O2 Mn1 128.2(2) . .
C9 O3 Mn1 113.8(2) . .
C16 O5 C15 122.7(3) . .
C18 O6 Mn1 131.7(3) . .
C18 O6 H6 109.1(13) . .
Mn1 O6 H6 116.8(12) . .
C19 O7 Mn1 122.3(3) . .
C19 O7 Mn1 124.3(2) . 2_566
Mn1 O7 Mn1 98.70(10) . 2_566
C19 O7 H7 117(2) . .
Mn1 O7 H7 110(2) . .
Mn1 O7 H7 75(3) 2_566 .
C7 N1 C8 124.9(3) . .
C7 N1 Mn1 124.9(2) . .
C8 N1 Mn1 110.0(2) . .
O2 C1 C2 117.2(3) . .
O2 C1 C6 123.7(3) . .
C2 C1 C6 119.1(3) . .
C3 C2 C1 120.3(3) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
O1 C3 C2 123.4(4) . .
O1 C3 C4 115.3(3) . .
C2 C3 C4 121.3(4) . .
C5 C4 C3 119.1(3) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 C6 122.7(3) . .
C4 C5 H5 118.6 . .
C6 C5 H5 118.6 . .
C1 C6 C7 123.7(3) . .
C1 C6 C5 117.3(3) . .
C7 C6 C5 118.9(3) . .
N1 C7 C6 125.0(3) . .
N1 C7 H7A 117.5 . .
C6 C7 H7A 117.5 . .
C9 C8 C16 121.9(3) . .
C9 C8 N1 113.1(3) . .
C16 C8 N1 125.0(3) . .
O3 C9 C8 120.3(3) . .
O3 C9 C10 120.0(3) . .
C8 C9 C10 119.7(3) . .
C11 C10 C15 118.3(3) . .
C11 C10 C9 124.4(3) . .
C15 C10 C9 117.3(3) . .
C12 C11 C10 120.6(4) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C13 C12 C11 119.3(4) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C12 C13 C14 122.4(4) . .
C12 C13 H13 118.8 . .
C14 C13 H13 118.8 . .
C13 C14 C15 118.2(4) . .
C13 C14 H14 120.9 . .
C15 C14 H14 120.9 . .
O5 C15 C14 117.6(4) . .
O5 C15 C10 121.2(3) . .
C14 C15 C10 121.1(4) . .
O4 C16 O5 115.8(3) . .
O4 C16 C8 127.1(4) . .
O5 C16 C8 117.1(3) . .
O1 C17 H17A 109.5 . .
O1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O6 C18 H18A 109.5 . .
O6 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O6 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O7 C19 H19A 109.5 . .
O7 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O7 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 1.872(2) .
Mn1 O7 1.879(2) .
Mn1 O3 1.945(2) .
Mn1 N1 2.012(3) .
Mn1 O7 2.206(3) 2_566
Mn1 O6 2.300(3) .
Mn1 Mn1 3.1068(13) 2_566
O1 C3 1.374(4) .
O1 C17 1.425(5) .
O2 C1 1.314(4) .
O3 C9 1.303(4) .
O4 C16 1.221(4) .
O5 C16 1.374(4) .
O5 C15 1.378(4) .
O6 C18 1.410(5) .
O6 H6 0.853(9) .
O7 C19 1.404(4) .
O7 Mn1 2.206(3) 2_566
O7 H7 0.864(10) .
N1 C7 1.284(4) .
N1 C8 1.441(4) .
C1 C2 1.410(5) .
C1 C6 1.416(5) .
C2 C3 1.378(5) .
C2 H2 0.9300 .
C3 C4 1.387(5) .
C4 C5 1.348(5) .
C4 H4 0.9300 .
C5 C6 1.430(5) .
C5 H5 0.9300 .
C6 C7 1.418(5) .
C7 H7A 0.9300 .
C8 C9 1.386(5) .
C8 C16 1.419(5) .
C9 C10 1.438(5) .
C10 C11 1.387(5) .
C10 C15 1.404(5) .
C11 C12 1.375(5) .
C11 H11 0.9300 .
C12 C13 1.367(6) .
C12 H12 0.9300 .
C13 C14 1.369(6) .
C13 H13 0.9300 .
C14 C15 1.379(5) .
C14 H14 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O7 Mn1 O2 C1 154.5(3) . . . .
O3 Mn1 O2 C1 -75.7(7) . . . .
N1 Mn1 O2 C1 -19.4(3) . . . .
O7 Mn1 O2 C1 72.9(3) 2_566 . . .
O6 Mn1 O2 C1 -111.1(3) . . . .
Mn1 Mn1 O2 C1 109.8(3) 2_566 . . .
O2 Mn1 O3 C9 54.5(6) . . . .
O7 Mn1 O3 C9 -175.7(2) . . . .
N1 Mn1 O3 C9 -2.5(2) . . . .
O7 Mn1 O3 C9 -94.2(2) 2_566 . . .
O6 Mn1 O3 C9 89.7(2) . . . .
Mn1 Mn1 O3 C9 -131.0(2) 2_566 . . .
O2 Mn1 O6 C18 -173.3(3) . . . .
O7 Mn1 O6 C18 -80.3(3) . . . .
O3 Mn1 O6 C18 12.8(3) . . . .
N1 Mn1 O6 C18 95.4(3) . . . .
Mn1 Mn1 O6 C18 -80.0(4) 2_566 . . .
O2 Mn1 O7 C19 45.0(3) . . . .
O3 Mn1 O7 C19 -126.9(3) . . . .
O7 Mn1 O7 C19 140.4(3) 2_566 . . .
O6 Mn1 O7 C19 -39.9(3) . . . .
Mn1 Mn1 O7 C19 140.4(3) 2_566 . . .
O2 Mn1 O7 Mn1 -95.39(11) . . . 2_566
O3 Mn1 O7 Mn1 92.67(11) . . . 2_566
O7 Mn1 O7 Mn1 0.0 2_566 . . 2_566
O6 Mn1 O7 Mn1 179.70(10) . . . 2_566
O2 Mn1 N1 C7 14.6(3) . . . .
O3 Mn1 N1 C7 -174.2(3) . . . .
O7 Mn1 N1 C7 -81.3(3) 2_566 . . .
O6 Mn1 N1 C7 99.3(3) . . . .
Mn1 Mn1 N1 C7 -84.6(3) 2_566 . . .
O2 Mn1 N1 C8 -169.5(2) . . . .
O3 Mn1 N1 C8 1.7(2) . . . .
O7 Mn1 N1 C8 94.6(2) 2_566 . . .
O6 Mn1 N1 C8 -84.8(2) . . . .
Mn1 Mn1 N1 C8 91.3(2) 2_566 . . .
Mn1 O2 C1 C2 -166.5(3) . . . .
Mn1 O2 C1 C6 15.7(5) . . . .
O2 C1 C2 C3 -178.5(4) . . . .
C6 C1 C2 C3 -0.6(6) . . . .
C17 O1 C3 C2 -1.7(6) . . . .
C17 O1 C3 C4 177.4(4) . . . .
C1 C2 C3 O1 178.8(4) . . . .
C1 C2 C3 C4 -0.3(6) . . . .
O1 C3 C4 C5 -177.3(4) . . . .
C2 C3 C4 C5 1.8(7) . . . .
C3 C4 C5 C6 -2.4(7) . . . .
O2 C1 C6 C7 -0.1(6) . . . .
C2 C1 C6 C7 -177.9(4) . . . .
O2 C1 C6 C5 177.8(4) . . . .
C2 C1 C6 C5 0.1(6) . . . .
C4 C5 C6 C1 1.5(6) . . . .
C4 C5 C6 C7 179.5(4) . . . .
C8 N1 C7 C6 178.6(4) . . . .
Mn1 N1 C7 C6 -6.1(5) . . . .
C1 C6 C7 N1 -4.3(6) . . . .
C5 C6 C7 N1 177.8(4) . . . .
C7 N1 C8 C9 175.2(3) . . . .
Mn1 N1 C8 C9 -0.7(4) . . . .
C7 N1 C8 C16 -4.4(6) . . . .
Mn1 N1 C8 C16 179.7(3) . . . .
Mn1 O3 C9 C8 2.9(4) . . . .
Mn1 O3 C9 C10 -176.5(3) . . . .
C16 C8 C9 O3 178.2(3) . . . .
N1 C8 C9 O3 -1.4(5) . . . .
C16 C8 C9 C10 -2.5(6) . . . .
N1 C8 C9 C10 178.0(3) . . . .
O3 C9 C10 C11 0.6(6) . . . .
C8 C9 C10 C11 -178.8(4) . . . .
O3 C9 C10 C15 -179.6(3) . . . .
C8 C9 C10 C15 1.1(5) . . . .
C15 C10 C11 C12 -1.4(6) . . . .
C9 C10 C11 C12 178.5(4) . . . .
C10 C11 C12 C13 0.6(7) . . . .
C11 C12 C13 C14 0.5(7) . . . .
C12 C13 C14 C15 -0.7(7) . . . .
C16 O5 C15 C14 178.6(4) . . . .
C16 O5 C15 C10 -0.4(5) . . . .
C13 C14 C15 O5 -179.2(4) . . . .
C13 C14 C15 C10 -0.2(6) . . . .
C11 C10 C15 O5 -179.8(4) . . . .
C9 C10 C15 O5 0.3(5) . . . .
C11 C10 C15 C14 1.2(6) . . . .
C9 C10 C15 C14 -178.7(4) . . . .
C15 O5 C16 O4 179.0(3) . . . .
C15 O5 C16 C8 -0.9(5) . . . .
C9 C8 C16 O4 -177.5(4) . . . .
N1 C8 C16 O4 2.0(7) . . . .
C9 C8 C16 O5 2.3(6) . . . .
N1 C8 C16 O5 -178.2(3) . . . .
