#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:30:31 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265999 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707017.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_7707017
loop_
_publ_author_name
'Qin, Chun-Yan'
'Zhao, Sheng-Ze'
'Wu, Hua-Yu'
'Li, Yong-Hua'
'Wang, Zi-Kun'
'Wang, Zheng'
'Wang, Shi'
_publ_section_title
;
 The dynamic interplay between intramolecular and intermolecular
 interactions in mononuclear manganese(III) SCO complexes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5899
_journal_page_last               5910
_journal_paper_doi               10.1039/d0dt04109b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C22 H26 F2 Mn N4 O2, Cl O4'
_chemical_formula_sum            'C22 H26 Cl F2 Mn N4 O6'
_chemical_formula_weight         570.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-22 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.738(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.831(4)
_cell_length_b                   17.819(7)
_cell_length_c                   14.782(6)
_cell_measurement_reflns_used    9230
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.246
_cell_measurement_theta_min      2.286
_cell_volume                     2479.8(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXL
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21932
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.246
_diffrn_reflns_theta_min         2.286
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         6124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0484
_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)+(0.0737P)²+1.5917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4464
_reflns_number_total             6124
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04109b2.cif
_cod_data_source_block           ClO4-298K_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707004--7707019.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707017
_shelx_shelxl_version_number     2014/7
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O1 O 0.53167(18) 0.26456(10) -0.03469(13) 0.0425(4) Uani 1 1 d . . . . .
C1 C 0.4337(3) 0.21247(15) -0.07325(16) 0.0406(5) Uani 1 1 d . . . . .
C2 C 0.2949(3) 0.23632(18) -0.1213(2) 0.0515(6) Uani 1 1 d . . . . .
H1 H 0.2740 0.2873 -0.1259 0.062 Uiso 1 1 calc R U . . .
C3 C 0.1898(3) 0.1851(2) -0.1614(2) 0.0617(8) Uani 1 1 d . . . . .
H2 H 0.0980 0.2012 -0.1918 0.074 Uiso 1 1 calc R U . . .
C4 C 0.2224(3) 0.1100(2) -0.1560(2) 0.0665(9) Uani 1 1 d . . . . .
F1 F 0.1184(3) 0.05906(16) -0.1952(2) 0.1081(9) Uani 1 1 d . . . . .
C5 C 0.3574(4) 0.08347(18) -0.1142(2) 0.0606(8) Uani 1 1 d . . . . .
H3 H 0.3769 0.0324 -0.1145 0.073 Uiso 1 1 calc R U . . .
C6 C 0.4658(3) 0.13494(15) -0.07076(18) 0.0449(6) Uani 1 1 d . . . . .
C7 C 0.6119(3) 0.10843(15) -0.03554(19) 0.0500(6) Uani 1 1 d . . . . .
H4 H 0.6329 0.0611 -0.0543 0.060 Uiso 1 1 calc R U . . .
N1 N 0.7134(2) 0.14626(13) 0.01966(16) 0.0465(5) Uani 1 1 d . . . . .
C8 C 0.8614(3) 0.12086(19) 0.0328(2) 0.0593(8) Uani 1 1 d . . . . .
H5 H 0.8608 0.0717 0.0045 0.071 Uiso 1 1 calc R U . . .
H6 H 0.9101 0.1166 0.0997 0.071 Uiso 1 1 calc R U . . .
C9 C 0.9406(3) 0.1762(2) -0.0126(2) 0.0697(9) Uani 1 1 d . . . . .
H7 H 1.0299 0.1535 -0.0134 0.084 Uiso 1 1 calc R U . . .
H8 H 0.8850 0.1839 -0.0777 0.084 Uiso 1 1 calc R U . . .
C10 C 0.9718(3) 0.2523(2) 0.0353(3) 0.0662(9) Uani 1 1 d . . . . .
H9 H 1.0187 0.2450 0.1020 0.079 Uiso 1 1 calc R U . . .
H10 H 1.0366 0.2795 0.0086 0.079 Uiso 1 1 calc R U . . .
N2 N 0.8422(2) 0.29830(14) 0.02453(18) 0.0516(6) Uani 1 1 d . . . . .
H11 H 0.801(3) 0.3030(18) -0.037(2) 0.059(9) Uiso 1 1 d . . . . .
C11 C 0.8711(3) 0.37271(19) 0.0717(2) 0.0620(8) Uani 1 1 d . . . . .
H12 H 0.9260 0.4034 0.0408 0.074 Uiso 1 1 calc R U . . .
H13 H 0.9257 0.3663 0.1373 0.074 Uiso 1 1 calc R U . . .
C12 C 0.7320(4) 0.41078(17) 0.0661(2) 0.0630(8) Uani 1 1 d . . . . .
H14 H 0.7497 0.4601 0.0949 0.076 Uiso 1 1 calc R U . . .
H15 H 0.6773 0.4169 0.0005 0.076 Uiso 1 1 calc R U . . .
N3 N 0.6513(3) 0.36486(13) 0.11593(18) 0.0504(5) Uani 1 1 d . . . . .
H16 H 0.692(3) 0.3693(18) 0.171(2) 0.054(9) Uiso 1 1 d . . . . .
C13 C 0.5036(4) 0.39178(17) 0.0992(2) 0.0605(8) Uani 1 1 d . . . . .
H17 H 0.4521 0.3846 0.0332 0.073 Uiso 1 1 calc R U . . .
H18 H 0.5050 0.4451 0.1125 0.073 Uiso 1 1 calc R U . . .
C14 C 0.4262(4) 0.35118(18) 0.1601(2) 0.0626(8) Uani 1 1 d . . . . .
H19 H 0.3369 0.3768 0.1538 0.075 Uiso 1 1 calc R U . . .
H20 H 0.4825 0.3555 0.2256 0.075 Uiso 1 1 calc R U . . .
C15 C 0.3948(3) 0.26828(17) 0.1378(2) 0.0505(6) Uani 1 1 d . . . . .
H21 H 0.3370 0.2490 0.1758 0.061 Uiso 1 1 calc R U . . .
H22 H 0.3416 0.2627 0.0718 0.061 Uiso 1 1 calc R U . . .
N4 N 0.5281(2) 0.22467(12) 0.15736(15) 0.0393(4) Uani 1 1 d . . . . .
C16 C 0.5580(2) 0.17932(14) 0.22745(17) 0.0402(5) Uani 1 1 d . . . . .
H23 H 0.4887 0.1701 0.2577 0.048 Uiso 1 1 calc R U . . .
C17 C 0.6949(2) 0.14118(13) 0.26279(16) 0.0374(5) Uani 1 1 d . . . . .
C18 C 0.7037(3) 0.07735(15) 0.31972(18) 0.0454(6) Uani 1 1 d . . . . .
H24 H 0.6222 0.0574 0.3302 0.054 Uiso 1 1 calc R U . . .
C19 C 0.8330(3) 0.04465(14) 0.3597(2) 0.0482(6) Uani 1 1 d . . . . .
F2 F 0.8397(2) -0.01800(10) 0.41531(14) 0.0688(5) Uani 1 1 d . . . . .
C20 C 0.9576(3) 0.07275(16) 0.3477(2) 0.0504(6) Uani 1 1 d . . . . .
H25 H 1.0443 0.0500 0.3768 0.060 Uiso 1 1 calc R U . . .
C21 C 0.9507(3) 0.13558(16) 0.29126(19) 0.0460(6) Uani 1 1 d . . . . .
H26 H 1.0339 0.1548 0.2824 0.055 Uiso 1 1 calc R U . . .
C22 C 0.8200(2) 0.17097(13) 0.24699(16) 0.0371(5) Uani 1 1 d . . . . .
O2 O 0.81962(17) 0.23136(10) 0.19329(12) 0.0427(4) Uani 1 1 d . . . . .
Mn1 Mn 0.67464(3) 0.24741(2) 0.07918(2) 0.03518(12) Uani 1 1 d . . . . .
Cl1 Cl 0.27147(8) 0.03804(5) 0.20743(7) 0.0655(2) Uani 1 1 d . . . . .
O3 O 0.3971(3) 0.0262(3) 0.1865(4) 0.156(2) Uani 1 1 d . . . . .
O4 O 0.3090(4) 0.0706(2) 0.3007(3) 0.1195(12) Uani 1 1 d . . . . .
O5 O 0.2012(5) -0.0302(3) 0.2078(3) 0.1555(19) Uani 1 1 d . . . . .
O6 O 0.1912(6) 0.0882(4) 0.1482(5) 0.225(3) 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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C1 O1 Mn1 121.87(15) . . ?
O1 C1 C2 118.6(2) . . ?
O1 C1 C6 122.5(2) . . ?
C2 C1 C6 118.9(2) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H1 119.5 . . ?
C1 C2 H1 119.5 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H2 120.4 . . ?
C2 C3 H2 120.4 . . ?
F1 C4 C3 119.3(3) . . ?
F1 C4 C5 118.0(3) . . ?
C3 C4 C5 122.7(3) . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 H3 120.5 . . ?
C6 C5 H3 120.5 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C7 119.2(3) . . ?
C1 C6 C7 121.0(2) . . ?
N1 C7 C6 124.2(2) . . ?
N1 C7 H4 117.9 . . ?
C6 C7 H4 117.9 . . ?
C7 N1 C8 118.5(2) . . ?
C7 N1 Mn1 121.24(18) . . ?
C8 N1 Mn1 119.96(19) . . ?
N1 C8 C9 110.5(2) . . ?
N1 C8 H5 109.5 . . ?
C9 C8 H5 109.5 . . ?
N1 C8 H6 109.5 . . ?
C9 C8 H6 109.5 . . ?
H5 C8 H6 108.1 . . ?
C10 C9 C8 115.6(3) . . ?
C10 C9 H7 108.4 . . ?
C8 C9 H7 108.4 . . ?
C10 C9 H8 108.4 . . ?
C8 C9 H8 108.4 . . ?
H7 C9 H8 107.4 . . ?
N2 C10 C9 113.0(3) . . ?
N2 C10 H9 109.0 . . ?
C9 C10 H9 109.0 . . ?
N2 C10 H10 109.0 . . ?
C9 C10 H10 109.0 . . ?
H9 C10 H10 107.8 . . ?
C10 N2 C11 113.6(2) . . ?
C10 N2 Mn1 116.00(19) . . ?
C11 N2 Mn1 104.72(18) . . ?
C10 N2 H11 106(2) . . ?
C11 N2 H11 111(2) . . ?
Mn1 N2 H11 104(2) . . ?
N2 C11 C12 109.2(2) . . ?
N2 C11 H12 109.8 . . ?
C12 C11 H12 109.8 . . ?
N2 C11 H13 109.8 . . ?
C12 C11 H13 109.8 . . ?
H12 C11 H13 108.3 . . ?
N3 C12 C11 109.5(3) . . ?
N3 C12 H14 109.8 . . ?
C11 C12 H14 109.8 . . ?
N3 C12 H15 109.8 . . ?
C11 C12 H15 109.8 . . ?
H14 C12 H15 108.2 . . ?
C12 N3 C13 112.3(3) . . ?
C12 N3 Mn1 107.22(19) . . ?
C13 N3 Mn1 115.85(18) . . ?
C12 N3 H16 106(2) . . ?
C13 N3 H16 108(2) . . ?
Mn1 N3 H16 107(2) . . ?
N3 C13 C14 112.4(2) . . ?
N3 C13 H17 109.1 . . ?
C14 C13 H17 109.1 . . ?
N3 C13 H18 109.1 . . ?
C14 C13 H18 109.1 . . ?
H17 C13 H18 107.9 . . ?
C13 C14 C15 116.0(3) . . ?
C13 C14 H19 108.3 . . ?
C15 C14 H19 108.3 . . ?
C13 C14 H20 108.3 . . ?
C15 C14 H20 108.3 . . ?
H19 C14 H20 107.4 . . ?
N4 C15 C14 110.7(2) . . ?
N4 C15 H21 109.5 . . ?
C14 C15 H21 109.5 . . ?
N4 C15 H22 109.5 . . ?
C14 C15 H22 109.5 . . ?
H21 C15 H22 108.1 . . ?
C16 N4 C15 118.3(2) . . ?
C16 N4 Mn1 121.73(16) . . ?
C15 N4 Mn1 119.59(16) . . ?
N4 C16 C17 123.8(2) . . ?
N4 C16 H23 118.1 . . ?
C17 C16 H23 118.1 . . ?
C18 C17 C22 119.7(2) . . ?
C18 C17 C16 118.9(2) . . ?
C22 C17 C16 121.3(2) . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H24 120.2 . . ?
C17 C18 H24 120.2 . . ?
C18 C19 F2 118.8(2) . . ?
C18 C19 C20 122.5(2) . . ?
F2 C19 C20 118.6(2) . . ?
C19 C20 C21 118.6(2) . . ?
C19 C20 H25 120.7 . . ?
C21 C20 H25 120.7 . . ?
C20 C21 C22 121.4(2) . . ?
C20 C21 H26 119.3 . . ?
C22 C21 H26 119.3 . . ?
O2 C22 C21 118.8(2) . . ?
O2 C22 C17 123.0(2) . . ?
C21 C22 C17 118.2(2) . . ?
C22 O2 Mn1 121.62(14) . . ?
O1 Mn1 O2 179.21(8) . . ?
O1 Mn1 N1 86.74(8) . . ?
O2 Mn1 N1 93.63(9) . . ?
O1 Mn1 N4 93.93(8) . . ?
O2 Mn1 N4 86.62(8) . . ?
N1 Mn1 N4 107.36(9) . . ?
O1 Mn1 N3 87.82(9) . . ?
O2 Mn1 N3 91.67(9) . . ?
N1 Mn1 N3 166.87(9) . . ?
N4 Mn1 N3 84.92(9) . . ?
O1 Mn1 N2 92.83(9) . . ?
O2 Mn1 N2 86.49(9) . . ?
N1 Mn1 N2 87.42(10) . . ?
N4 Mn1 N2 164.06(9) . . ?
N3 Mn1 N2 80.92(10) . . ?
O6 Cl1 O3 110.7(4) . . ?
O6 Cl1 O5 112.6(4) . . ?
O3 Cl1 O5 110.2(3) . . ?
O6 Cl1 O4 107.3(4) . . ?
O3 Cl1 O4 106.1(2) . . ?
O5 Cl1 O4 109.7(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.341(3) . ?
O1 Mn1 1.8814(18) . ?
C1 C2 1.410(4) . ?
C1 C6 1.415(4) . ?
C2 C3 1.378(4) . ?
C2 H1 0.9300 . ?
C3 C4 1.373(5) . ?
C3 H2 0.9300 . ?
C4 F1 1.365(4) . ?
C4 C5 1.376(5) . ?
C5 C6 1.412(4) . ?
C5 H3 0.9300 . ?
C6 C7 1.459(4) . ?
C7 N1 1.283(4) . ?
C7 H4 0.9300 . ?
N1 C8 1.483(3) . ?
N1 Mn1 2.088(2) . ?
C8 C9 1.525(5) . ?
C8 H5 0.9700 . ?
C8 H6 0.9700 . ?
C9 C10 1.520(5) . ?
C9 H7 0.9700 . ?
C9 H8 0.9700 . ?
C10 N2 1.484(4) . ?
C10 H9 0.9700 . ?
C10 H10 0.9700 . ?
N2 C11 1.487(4) . ?
N2 Mn1 2.226(2) . ?
N2 H11 0.89(3) . ?
C11 C12 1.507(5) . ?
C11 H12 0.9700 . ?
C11 H13 0.9700 . ?
C12 N3 1.476(4) . ?
C12 H14 0.9700 . ?
C12 H15 0.9700 . ?
N3 C13 1.480(4) . ?
N3 Mn1 2.191(3) . ?
N3 H16 0.80(3) . ?
C13 C14 1.519(5) . ?
C13 H17 0.9700 . ?
C13 H18 0.9700 . ?
C14 C15 1.526(5) . ?
C14 H19 0.9700 . ?
C14 H20 0.9700 . ?
C15 N4 1.478(3) . ?
C15 H21 0.9700 . ?
C15 H22 0.9700 . ?
N4 C16 1.280(3) . ?
N4 Mn1 2.130(2) . ?
C16 C17 1.463(3) . ?
C16 H23 0.9300 . ?
C17 C18 1.403(3) . ?
C17 C22 1.420(3) . ?
C18 C19 1.368(4) . ?
C18 H24 0.9300 . ?
C19 F2 1.376(3) . ?
C19 C20 1.382(4) . ?
C20 C21 1.386(4) . ?
C20 H25 0.9300 . ?
C21 C22 1.411(3) . ?
C21 H26 0.9300 . ?
C22 O2 1.336(3) . ?
O2 Mn1 1.8904(17) . ?
Cl1 O6 1.338(4) . ?
Cl1 O3 1.373(3) . ?
Cl1 O5 1.398(4) . ?
Cl1 O4 1.442(3) . ?
