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#$Date: 2022-11-16 11:13:51 +0200 (Wed, 16 Nov 2022) $
#$Revision: 279314 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/61/8106110.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_8106110
loop_
_publ_author_name
'Ju, Hongping'
'Chen, Zihao'
'Qin, Jing'
'Lang, Yu'
'Ren, Yunhui'
'Li, Ping'
'Li, Nan'
'Zhou, Kaihua'
_publ_section_title
;
 The crystal structure of
 diaqua-2,2′-((cyclohexane-1,2-diylbis(azanylylidene))bis(methanylylidene))diphenolato-κ4
 N,N′,O,O′)manganese(III) perchlorate, C20H24MnClN2O4
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              235
_journal_page_last               237
_journal_paper_doi               10.1515/ncrs-2017-0237
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C20 H24 Cl Mn N2 O8'
_chemical_formula_weight         510.80
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                112.855(9)
_cell_angle_beta                 97.649(9)
_cell_angle_gamma                91.215(7)
_cell_formula_units_Z            2
_cell_length_a                   7.9912(8)
_cell_length_b                   11.8174(9)
_cell_length_c                   12.7781(15)
_cell_measurement_reflns_used    2504
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.1070
_cell_measurement_theta_min      3.3860
_cell_volume                     1098.6(2)
_computing_cell_refinement       'CrysAlisPro, Ver. 38.43 [1]'
_computing_data_collection       'CrysAlisPro, Ver. 38.43 [1]'
_computing_data_reduction        'CrysAlisPro, Ver. 38.43 [1]'
_computing_molecular_graphics    'Diamond 3.2K [4]'
_computing_publication_material  'publCIF (Westrip, 2009) [5]'
_computing_structure_refinement  'SHELXL-2014/7 [3]'
_computing_structure_solution    'SHELXT  [2]'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7226
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.887
_exptl_absorpt_coefficient_mu    0.772
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0567P)²+0.7986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3038
_reflns_number_total             3855
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0237_suppl.cif
_cod_data_source_block           2
_cod_database_code               8106110
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.78794(13) 0.29436(9) 0.27489(9) 0.0503(3) Uani 1 1 d . . . . .
Mn1 Mn 0.24919(7) 0.38384(4) 0.04312(4) 0.03245(18) Uani 1 1 d . . . . .
O1 O 0.2438(3) 0.3987(2) -0.09764(19) 0.0395(6) Uani 1 1 d . . . . .
H1WA H -0.096(7) 0.373(5) -0.034(5) 0.10(2) Uiso 1 1 d . . . . .
H1WB H -0.005(5) 0.411(4) 0.077(4) 0.044(11) Uiso 1 1 d . . . . .
O1W O -0.0367(4) 0.3427(3) 0.0041(3) 0.0498(7) Uani 1 1 d . . . . .
O2 O 0.2364(4) 0.5532(2) 0.1210(2) 0.0501(7) Uani 1 1 d . . . . .
H2WA H 0.523(4) 0.344(3) 0.006(3) 0.021(8) Uiso 1 1 d . . . . .
H2WB H 0.592(6) 0.482(4) 0.091(4) 0.078(15) Uiso 1 1 d . . . . .
O2W O 0.5332(4) 0.4092(3) 0.0828(3) 0.0612(8) Uani 1 1 d . . . . .
O4 O 0.8001(5) 0.2809(3) 0.1598(3) 0.0884(12) Uani 1 1 d . . . . .
O5 O 0.7699(7) 0.1771(3) 0.2743(3) 0.1138(16) Uani 1 1 d . . . . .
O6 O 0.9284(5) 0.3615(4) 0.3502(4) 0.1182(16) Uani 1 1 d . . . . .
O7 O 0.6434(4) 0.3576(4) 0.3044(3) 0.0854(11) Uani 1 1 d . . . . .
N1 N 0.2647(4) 0.2043(2) -0.0261(2) 0.0348(7) Uani 1 1 d . . . . .
N2 N 0.2509(4) 0.3535(3) 0.1848(2) 0.0383(7) Uani 1 1 d . . . . .
C1 C 0.2879(5) 0.6196(3) 0.2330(3) 0.0412(9) Uani 1 1 d . . . . .
C2 C 0.3174(6) 0.7447(3) 0.2704(3) 0.0589(12) Uani 1 1 d . . . . .
H2A H 0.3059 0.7811 0.2165 0.071 Uiso 1 1 calc R U . . .
C3 C 0.3631(8) 0.8176(4) 0.3844(4) 0.0806(17) Uani 1 1 d . . . . .
H3A H 0.3833 0.9032 0.4077 0.097 Uiso 1 1 calc R U . . .
C4 C 0.3798(8) 0.7672(4) 0.4657(4) 0.0827(17) Uani 1 1 d . . . . .
H4A H 0.4116 0.8174 0.5440 0.099 Uiso 1 1 calc R U . . .
C5 C 0.3495(6) 0.6436(4) 0.4303(3) 0.0619(12) Uani 1 1 d . . . . .
H5A H 0.3588 0.6090 0.4856 0.074 Uiso 1 1 calc R U . . .
C6 C 0.3052(5) 0.5661(3) 0.3147(3) 0.0406(9) Uani 1 1 d . . . . .
C7 C 0.2784(5) 0.4374(3) 0.2861(3) 0.0414(9) Uani 1 1 d . . . . .
H7A H 0.2813 0.4120 0.3474 0.050 Uiso 1 1 calc R U . . .
C8 C 0.2161(5) 0.2212(3) 0.1592(3) 0.0457(9) Uani 1 1 d . . . . .
H8A H 0.0933 0.1998 0.1314 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2615(6) 0.1833(3) 0.2603(3) 0.0510(10) Uani 1 1 d . . . . .
H9A H 0.3818 0.2061 0.2920 0.061 Uiso 1 1 calc R U . . .
H9B H 0.1946 0.2261 0.3210 0.061 Uiso 1 1 calc R U . . .
C10 C 0.2248(7) 0.0450(4) 0.2189(4) 0.0722(14) Uani 1 1 d . . . . .
H10A H 0.2616 0.0199 0.2824 0.087 Uiso 1 1 calc R U . . .
H10B H 0.1023 0.0247 0.1966 0.087 Uiso 1 1 calc R U . . .
C11 C 0.3102(7) -0.0252(4) 0.1205(4) 0.0718(14) Uani 1 1 d . . . . .
H11A H 0.2754 -0.1131 0.0943 0.086 Uiso 1 1 calc R U . . .
H11B H 0.4330 -0.0139 0.1457 0.086 Uiso 1 1 calc R U . . .
C12 C 0.2695(6) 0.0144(3) 0.0206(3) 0.0499(10) Uani 1 1 d . . . . .
H12A H 0.3366 -0.0292 -0.0397 0.060 Uiso 1 1 calc R U . . .
H12B H 0.1493 -0.0071 -0.0119 0.060 Uiso 1 1 calc R U . . .
C13 C 0.3088(5) 0.1517(3) 0.0614(3) 0.0459(10) Uani 1 1 d . . . . .
H13A H 0.4319 0.1702 0.0897 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2410(5) 0.1389(3) -0.1346(3) 0.0395(8) Uani 1 1 d . . . . .
H14A H 0.2454 0.0533 -0.1577 0.047 Uiso 1 1 calc R U . . .
C15 C 0.2084(5) 0.1840(3) -0.2239(3) 0.0382(8) Uani 1 1 d . . . . .
C16 C 0.1768(6) 0.0987(4) -0.3372(3) 0.0588(12) Uani 1 1 d . . . . .
H16A H 0.1790 0.0144 -0.3522 0.071 Uiso 1 1 calc R U . . .
C17 C 0.1429(7) 0.1337(4) -0.4267(4) 0.0768(16) Uani 1 1 d . . . . .
H17A H 0.1212 0.0744 -0.5026 0.092 Uiso 1 1 calc R U . . .
C18 C 0.1408(7) 0.2581(4) -0.4045(4) 0.0725(15) Uani 1 1 d . . . . .
H18A H 0.1170 0.2830 -0.4660 0.087 Uiso 1 1 calc R U . . .
C19 C 0.1726(6) 0.3445(4) -0.2952(3) 0.0557(11) Uani 1 1 d . . . . .
H19A H 0.1703 0.4284 -0.2820 0.067 Uiso 1 1 calc R U . . .
C20 C 0.2086(5) 0.3101(3) -0.2022(3) 0.0375(8) Uani 1 1 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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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
O6 Cl1 O5 111.3(3) . .
O6 Cl1 O7 109.4(3) . .
O5 Cl1 O7 110.8(3) . .
O6 Cl1 O4 111.1(3) . .
O5 Cl1 O4 107.6(2) . .
O7 Cl1 O4 106.5(2) . .
O1 Mn1 O2 91.96(10) . .
O1 Mn1 N1 92.91(10) . .
O2 Mn1 N1 175.11(10) . .
O1 Mn1 N2 175.32(11) . .
O2 Mn1 N2 92.57(11) . .
N1 Mn1 N2 82.56(11) . .
O1 Mn1 O2W 93.32(12) . .
O2 Mn1 O2W 90.36(13) . .
N1 Mn1 O2W 88.99(13) . .
N2 Mn1 O2W 87.81(12) . .
O1 Mn1 O1W 89.14(11) . .
O2 Mn1 O1W 93.63(12) . .
N1 Mn1 O1W 86.82(11) . .
N2 Mn1 O1W 89.42(12) . .
O2W Mn1 O1W 175.24(10) . .
O1 Mn1 H1WB 103.3(10) . .
O2 Mn1 H1WB 72.7(11) . .
N1 Mn1 H1WB 106.5(10) . .
N2 Mn1 H1WB 77.0(10) . .
O2W Mn1 H1WB 156.4(12) . .
O1W Mn1 H1WB 25.1(11) . .
C20 O1 Mn1 127.7(2) . .
Mn1 O1W H1WA 121(4) . .
Mn1 O1W H1WB 69(2) . .
H1WA O1W H1WB 103(4) . .
C1 O2 Mn1 126.4(2) . .
Mn1 O2W H2WA 82.0(18) . .
Mn1 O2W H2WB 121(3) . .
H2WA O2W H2WB 114(4) . .
C14 N1 C13 123.1(3) . .
C14 N1 Mn1 124.4(2) . .
C13 N1 Mn1 112.6(2) . .
C7 N2 C8 123.9(3) . .
C7 N2 Mn1 124.3(2) . .
C8 N2 Mn1 111.8(2) . .
O2 C1 C2 118.9(3) . .
O2 C1 C6 122.4(3) . .
C2 C1 C6 118.7(3) . .
C3 C2 C1 121.4(4) . .
C3 C2 H2A 119.3 . .
C1 C2 H2A 119.3 . .
C2 C3 C4 120.7(4) . .
C2 C3 H3A 119.6 . .
C4 C3 H3A 119.6 . .
C5 C4 C3 118.7(4) . .
C5 C4 H4A 120.7 . .
C3 C4 H4A 120.7 . .
C4 C5 C6 122.2(4) . .
C4 C5 H5A 118.9 . .
C6 C5 H5A 118.9 . .
C5 C6 C1 118.3(3) . .
C5 C6 C7 118.0(3) . .
C1 C6 C7 123.8(3) . .
N2 C7 C6 125.9(3) . .
N2 C7 H7A 117.0 . .
C6 C7 H7A 117.0 . .
N2 C8 C13 106.4(3) . .
N2 C8 C9 115.6(3) . .
C13 C8 C9 111.4(3) . .
N2 C8 H8A 107.7 . .
C13 C8 H8A 107.7 . .
C9 C8 H8A 107.7 . .
C10 C9 C8 109.0(3) . .
C10 C9 H9A 109.9 . .
C8 C9 H9A 109.9 . .
C10 C9 H9B 109.9 . .
C8 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
C11 C10 C9 112.9(4) . .
C11 C10 H10A 109.0 . .
C9 C10 H10A 109.0 . .
C11 C10 H10B 109.0 . .
C9 C10 H10B 109.0 . .
H10A C10 H10B 107.8 . .
C10 C11 C12 112.5(3) . .
C10 C11 H11A 109.1 . .
C12 C11 H11A 109.1 . .
C10 C11 H11B 109.1 . .
C12 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C13 C12 C11 110.0(3) . .
C13 C12 H12A 109.7 . .
C11 C12 H12A 109.7 . .
C13 C12 H12B 109.7 . .
C11 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
N1 C13 C8 105.7(3) . .
N1 C13 C12 115.7(3) . .
C8 C13 C12 111.1(3) . .
N1 C13 H13A 108.0 . .
C8 C13 H13A 108.0 . .
C12 C13 H13A 108.0 . .
N1 C14 C15 126.2(3) . .
N1 C14 H14A 116.9 . .
C15 C14 H14A 116.9 . .
C16 C15 C20 118.7(3) . .
C16 C15 C14 118.2(3) . .
C20 C15 C14 123.1(3) . .
C17 C16 C15 121.9(4) . .
C17 C16 H16A 119.0 . .
C15 C16 H16A 119.0 . .
C16 C17 C18 119.0(4) . .
C16 C17 H17A 120.5 . .
C18 C17 H17A 120.5 . .
C19 C18 C17 121.0(4) . .
C19 C18 H18A 119.5 . .
C17 C18 H18A 119.5 . .
C18 C19 C20 120.7(4) . .
C18 C19 H19A 119.6 . .
C20 C19 H19A 119.6 . .
O1 C20 C19 118.1(3) . .
O1 C20 C15 123.3(3) . .
C19 C20 C15 118.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 O6 1.377(4) .
Cl1 O5 1.387(3) .
Cl1 O7 1.403(3) .
Cl1 O4 1.434(3) .
Mn1 O1 1.869(2) .
Mn1 O2 1.870(2) .
Mn1 N1 1.971(3) .
Mn1 N2 1.975(3) .
Mn1 O2W 2.246(3) .
Mn1 O1W 2.273(3) .
Mn1 H1WB 2.13(4) .
O1 C20 1.327(4) .
O1W H1WA 0.82(6) .
O1W H1WB 0.97(4) .
O2 C1 1.339(4) .
O2W H2WA 0.98(3) .
O2W H2WB 0.93(5) .
N1 C14 1.283(4) .
N1 C13 1.484(4) .
N2 C7 1.275(4) .
N2 C8 1.480(4) .
C1 C2 1.370(5) .
C1 C6 1.408(5) .
C2 C3 1.367(6) .
C2 H2A 0.9400 .
C3 C4 1.378(6) .
C3 H3A 0.9400 .
C4 C5 1.356(6) .
C4 H4A 0.9400 .
C5 C6 1.394(5) .
C5 H5A 0.9400 .
C6 C7 1.423(5) .
C7 H7A 0.9400 .
C8 C13 1.503(5) .
C8 C9 1.527(5) .
C8 H8A 0.9900 .
C9 C10 1.517(6) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C10 C11 1.476(6) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C11 C12 1.521(5) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 C13 1.510(5) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 H13A 0.9900 .
C14 C15 1.433(5) .
C14 H14A 0.9400 .
C15 C16 1.391(5) .
C15 C20 1.406(5) .
C16 C17 1.357(6) .
C16 H16A 0.9400 .
C17 C18 1.385(6) .
C17 H17A 0.9400 .
C18 C19 1.359(6) .
C18 H18A 0.9400 .
C19 C20 1.396(5) .
C19 H19A 0.9400 .
