#------------------------------------------------------------------------------
#$Date: 2022-06-10 01:58:34 +0300 (Fri, 10 Jun 2022) $
#$Revision: 275947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/04/7710461.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_7710461
loop_
_publ_author_name
'Dong, Wen-Shuai'
'Cao , Wen-Li'
'Tariq, Qamar-un- Nisa'
'Wu, Xiaowei'
'Hu, Yong'
'Zhang, Chao'
'Zhang, Jianguo'
_publ_section_title
;
 Energetic bimetallic complexes as catalysts affect the thermal
 decomposition of ammonium perchlorate
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00593J
_journal_year                    2022
_chemical_formula_moiety         'C6 H8 K2 Mn N8 O14, 2(H2 O)'
_chemical_formula_sum            'C6 H12 K2 Mn N8 O16'
_chemical_formula_weight         585.38
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-25 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                85.36(3)
_cell_angle_beta                 78.15(3)
_cell_angle_gamma                78.30(3)
_cell_formula_units_Z            1
_cell_length_a                   7.3804(15)
_cell_length_b                   8.0849(16)
_cell_length_c                   8.4020(17)
_cell_measurement_reflns_used    1905
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      31.0898
_cell_measurement_theta_min      2.4790
_cell_volume                     480.06(18)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      163.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6774
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.520
_diffrn_reflns_theta_min         3.413
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_description       block
_exptl_crystal_F_000             295
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0415
_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)+(0.0474P)²+0.4955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2619
_reflns_number_total             2819
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00593j2.cif
_cod_data_source_block           bwn19428
_cod_database_code               7710461
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.867
_shelx_estimated_absorpt_t_min   0.838
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O6(H6A,H6B), O7(H7A,H7B), O8(H8A,H8B)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Mn1 Mn 0.500000 0.000000 0.500000 0.01315(11) Uani 1 2 d S T P C .
O1 O -0.1585(2) 0.5585(2) 0.8870(2) 0.0249(3) Uani 1 1 d . . . . .
O2 O -0.0854(2) 0.2847(2) 0.8693(2) 0.0244(3) Uani 1 1 d . . . A 2
O3 O 0.2411(2) 0.15259(17) 0.61903(17) 0.0157(3) Uani 1 1 d . . . . .
O4 O 0.5016(2) 0.20844(18) 0.31503(17) 0.0184(3) Uani 1 1 d . . . . .
O5 O 0.5030(2) 0.47098(19) 0.23579(18) 0.0198(3) Uani 1 1 d . . . B 2
O6 O 0.6507(2) 0.11887(18) 0.64027(18) 0.0175(3) Uani 1 1 d . . . . .
H6A H 0.682892 0.208994 0.598377 0.021 Uiso 1 1 d R . . C .
H6B H 0.752062 0.059414 0.658947 0.021 Uiso 1 1 d R . . . .
N1 N -0.0584(2) 0.4292(2) 0.8240(2) 0.0173(3) Uani 1 1 d . . . . .
N2 N 0.1123(2) 0.6017(2) 0.6290(2) 0.0171(3) Uani 1 1 d . . . . .
N3 N 0.2465(2) 0.5866(2) 0.4981(2) 0.0166(3) Uani 1 1 d . . . . .
N4 N 0.4429(2) 0.3656(2) 0.33888(19) 0.0141(3) Uani 1 1 d . . . . .
C1 C 0.0895(3) 0.4448(2) 0.6919(2) 0.0155(3) Uani 1 1 d . . . . .
C2 C 0.2159(3) 0.3140(2) 0.5996(2) 0.0140(3) Uani 1 1 d . . . . .
C3 C 0.3121(3) 0.4162(2) 0.4758(2) 0.0138(3) Uani 1 1 d . . . . .
K1 K 0.53450(6) 0.24718(6) 0.96967(5) 0.02010(12) Uani 1 1 d . . . C 1
O7 O -0.0342(2) 0.93557(19) 0.72539(19) 0.0214(3) Uani 1 1 d . . . . .
H7A H 0.047702 0.996769 0.701977 0.026 Uiso 1 1 d R . . . .
H7B H -0.001498 0.836339 0.692997 0.026 Uiso 1 1 d R . . . .
O8 O 0.2664(2) 0.0631(2) 0.96759(19) 0.0242(3) Uani 1 1 d . . . . .
H8A H 0.172487 0.072208 1.044386 0.029 Uiso 1 1 d R . . C .
H8B H 0.219907 0.097908 0.884986 0.029 Uiso 1 1 d R . . . .
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'
K K 0.2009 0.2494 '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
_geom_angle_publ_flag
O3 Mn1 O3 180.0 . 2_656 ?
O3 Mn1 O4 84.60(6) 2_656 2_656 ?
O3 Mn1 O4 95.40(6) 2_656 . ?
O3 Mn1 O4 95.40(6) . 2_656 ?
O3 Mn1 O4 84.60(6) . . ?
O3 Mn1 O6 91.30(6) . 2_656 ?
O3 Mn1 O6 88.70(6) 2_656 2_656 ?
O3 Mn1 O6 91.30(6) 2_656 . ?
O3 Mn1 O6 88.70(6) . . ?
O4 Mn1 O4 180.0 . 2_656 ?
O6 Mn1 O4 91.54(6) 2_656 2_656 ?
O6 Mn1 O4 91.54(6) . . ?
O6 Mn1 O4 88.46(6) 2_656 . ?
O6 Mn1 O4 88.46(6) . 2_656 ?
O6 Mn1 O6 180.0 2_656 . ?
N1 O1 K1 150.34(14) . 2_567 ?
C2 O3 Mn1 119.66(13) . . ?
Mn1 O4 K1 137.12(7) . 1_554 ?
N4 O4 Mn1 127.00(12) . . ?
N4 O4 K1 94.38(11) . 1_554 ?
Mn1 O6 H6A 115.3 . . ?
Mn1 O6 H6B 115.2 . . ?
Mn1 O6 K1 130.26(6) . . ?
H6A O6 H6B 103.4 . . ?
K1 O6 H6A 93.9 . . ?
K1 O6 H6B 93.8 . . ?
O1 N1 O2 123.02(18) . . ?
O1 N1 C1 119.25(18) . . ?
O2 N1 C1 117.71(17) . . ?
N3 N2 C1 109.24(17) . . ?
N2 N3 C3 107.36(16) . . ?
O4 N4 C3 119.70(16) . . ?
O4 N4 K1 62.35(9) . 1_554 ?
O5 N4 O4 119.30(16) . . ?
O5 N4 C3 120.99(16) . . ?
C3 N4 K1 149.04(12) . 1_554 ?
N1 C1 C2 128.19(18) . . ?
N2 C1 N1 119.36(18) . . ?
N2 C1 C2 112.19(17) . . ?
O3 C2 C1 131.51(18) . . ?
O3 C2 C3 129.34(18) . . ?
C1 C2 C3 99.14(16) . . ?
N3 C3 C2 112.06(17) . . ?
N4 C3 N3 119.07(17) . . ?
N4 C3 C2 128.64(17) . . ?
O1 K1 N4 58.99(5) 2_567 1_556 ?
O1 K1 K1 103.80(5) 2_567 2_657 ?
O1 K1 K1 60.05(4) 2_567 2_667 ?
O1 K1 H8B 68.9 2_567 . ?
O4 K1 O1 73.56(6) 1_556 2_567 ?
O4 K1 O6 152.59(4) 1_556 . ?
O4 K1 N4 23.27(4) 1_556 1_556 ?
O4 K1 K1 81.17(4) 1_556 2_657 ?
O4 K1 K1 86.21(4) 1_556 2_667 ?
O4 K1 H8B 106.9 1_556 . ?
O6 K1 O1 126.32(5) . 2_567 ?
O6 K1 N4 174.57(4) . 1_556 ?
O6 K1 K1 75.87(4) . 2_657 ?
O6 K1 K1 119.29(4) . 2_667 ?
O6 K1 H8B 70.2 . . ?
N4 K1 K1 63.51(4) 1_556 2_667 ?
N4 K1 K1 102.28(4) 1_556 2_657 ?
N4 K1 H8B 112.9 1_556 . ?
K1 K1 K1 162.03(3) 2_667 2_657 ?
K1 K1 H8B 120.8 2_667 . ?
K1 K1 H8B 52.3 2_657 . ?
O8 K1 O1 70.26(5) . 2_567 ?
O8 K1 O1 134.40(6) 2_657 2_567 ?
O8 K1 O4 93.21(6) . 1_556 ?
O8 K1 O4 73.21(6) 2_657 1_556 ?
O8 K1 O6 79.61(5) 2_657 . ?
O8 K1 O6 79.05(5) . . ?
O8 K1 N4 102.96(5) . 1_556 ?
O8 K1 N4 95.64(6) 2_657 1_556 ?
O8 K1 K1 40.69(4) 2_657 2_657 ?
O8 K1 K1 40.68(4) . 2_657 ?
O8 K1 K1 145.38(4) 2_657 2_667 ?
O8 K1 K1 128.29(4) . 2_667 ?
O8 K1 O8 81.38(6) 2_657 . ?
O8 K1 H8B 15.3 . . ?
O8 K1 H8B 92.2 2_657 . ?
H7A O7 H7B 116.3 . . ?
K1 O8 K1 98.62(6) 2_657 . ?
K1 O8 H8A 102.6 2_657 . ?
K1 O8 H8A 118.7 . . ?
K1 O8 H8B 128.3 2_657 . ?
K1 O8 H8B 106.1 . . ?
H8A O8 H8B 103.9 . . ?
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
Mn1 O3 2.1521(16) . ?
Mn1 O3 2.1521(16) 2_656 ?
Mn1 O4 2.1983(16) 2_656 ?
Mn1 O4 2.1983(16) . ?
Mn1 O6 2.1690(15) 2_656 ?
Mn1 O6 2.1690(15) . ?
O1 N1 1.239(2) . ?
O1 K1 2.9634(19) 2_567 ?
O2 N1 1.241(2) . ?
O3 C2 1.282(2) . ?
O4 N4 1.275(2) . ?
O4 K1 2.8586(16) 1_554 ?
O5 N4 1.244(2) . ?
O6 H6A 0.8400 . ?
O6 H6B 0.8400 . ?
O6 K1 2.9326(17) . ?
N1 C1 1.406(3) . ?
N2 N3 1.316(2) . ?
N2 C1 1.363(3) . ?
N3 C3 1.379(2) . ?
N4 C3 1.372(2) . ?
N4 K1 3.2176(19) 1_554 ?
C1 C2 1.423(3) . ?
C2 C3 1.437(3) . ?
K1 K1 4.0764(12) 2_667 ?
K1 K1 4.1090(12) 2_657 ?
K1 O8 2.7097(19) . ?
K1 O8 2.7092(19) 2_657 ?
K1 H8B 3.0509 . ?
O7 H7A 0.8401 . ?
O7 H7B 0.8401 . ?
O8 H8A 0.8400 . ?
O8 H8B 0.8400 . ?
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
_geom_torsion_publ_flag
Mn1 O3 C2 C1 -160.81(17) . . . . ?
Mn1 O3 C2 C3 18.3(3) . . . . ?
Mn1 O4 N4 O5 157.99(14) . . . . ?
Mn1 O4 N4 C3 -23.3(2) . . . . ?
Mn1 O4 N4 K1 -167.93(16) . . . 1_554 ?
O1 N1 C1 N2 -4.2(3) . . . . ?
O1 N1 C1 C2 -177.80(19) . . . . ?
O2 N1 C1 N2 173.93(18) . . . . ?
O2 N1 C1 C2 0.3(3) . . . . ?
O3 C2 C3 N3 -178.83(18) . . . . ?
O3 C2 C3 N4 6.8(3) . . . . ?
O4 N4 C3 N3 -178.51(17) . . . . ?
O4 N4 C3 C2 -4.5(3) . . . . ?
O5 N4 C3 N3 0.2(3) . . . . ?
O5 N4 C3 C2 174.21(18) . . . . ?
N1 C1 C2 O3 -7.2(3) . . . . ?
N1 C1 C2 C3 173.52(19) . . . . ?
N2 N3 C3 N4 174.63(17) . . . . ?
N2 N3 C3 C2 -0.3(2) . . . . ?
N2 C1 C2 O3 178.81(19) . . . . ?
N2 C1 C2 C3 -0.5(2) . . . . ?
N3 N2 C1 N1 -174.26(17) . . . . ?
N3 N2 C1 C2 0.3(2) . . . . ?
C1 N2 N3 C3 0.0(2) . . . . ?
C1 C2 C3 N3 0.5(2) . . . . ?
C1 C2 C3 N4 -173.87(19) . . . . ?
K1 O1 N1 C1 138.6(2) 2_567 . . . ?
K1 O4 N4 C3 144.65(15) 1_554 . . . ?
K1 N4 C3 N3 -93.5(3) 1_554 . . . ?
K1 N4 C3 C2 80.5(3) 1_554 . . . ?
