#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:00:46 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705077.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_7705077
loop_
_publ_author_name
'Wang, Jun'
'Deng, Shu-Qi'
'Zhao, Ting-Ting'
'Zheng, Sheng-Run'
'Cai, Song-Liang'
'Fan, Jun'
'Zhang, Wei-Guang'
_publ_section_title
;
 A Mn(II)-MOF with inherent missing metal-ion defects based on an
 imidazole-tetrazole tripodal ligand and its application in
 supercapacitors.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12150
_journal_page_last               12155
_journal_paper_doi               10.1039/d0dt01666g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C112 H86 Cl3 Mn10 N86 O27'
_chemical_formula_weight         3724.41
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-07-27 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   19.1551(3)
_cell_length_b                   19.1551(3)
_cell_length_c                   19.1551(3)
_cell_measurement_reflns_used    3587
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6300
_cell_measurement_theta_min      2.3810
_cell_volume                     7028.35(19)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14638
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.557
_diffrn_reflns_theta_min         2.126
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.880
_exptl_crystal_description       block
_exptl_crystal_F_000             1877
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1825
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1075P)²+7.5607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.2022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1410
_reflns_number_total             1825
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01666g2.cif
_cod_data_source_block           SCNU-Z3
_cod_depositor_comments          'Adding full bibliography for 7705077.cif.'
_cod_original_cell_volume        7028.3(3)
_cod_database_code               7705077
_shelx_shelxl_version_number     2016/6
_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'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
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 0.14146(5) 0.500000 0.000000 0.0224(3) Uani 0.75 4 d S T P . .
Cl1 Cl 0.000000 0.500000 0.000000 0.0262(5) Uani 1 16 d S T P . .
C4 C 0.23888(15) 0.23888(15) 0.14969(18) 0.0381(9) Uani 1 2 d S T P B .
H4 H 0.258689 0.258687 0.110030 0.046 Uiso 1 2 calc R U P . .
C3 C 0.17955(14) 0.2684(2) 0.17955(14) 0.0375(8) Uani 1 2 d S T P . .
O1 O 0.2577(3) 0.500000 0.000000 0.0529(14) Uani 0.75 4 d S T P . .
Mn2 Mn 0.000000 0.000000 0.000000 0.0346(6) Uani 1 48 d S T P . .
O2 O 0.000000 0.1105(5) 0.0158(16) 0.066(8) Uani 0.125 1 d S U P A -1
C8 C 0.0260(11) 0.2952(7) 0.002(5) 0.073(8) Uani 0.125 1 d D U P A -1
H8A H 0.076088 0.294266 -0.000513 0.109 Uiso 0.125 1 calc R U P A -1
H8B H 0.011684 0.329267 0.035888 0.109 Uiso 0.125 1 calc R U P A -1
H8C H 0.007290 0.307389 -0.042852 0.109 Uiso 0.125 1 calc R U P A -1
C5 C 0.000000 0.1700(8) -0.0176(11) 0.073(6) Uani 0.125 1 d DS U P A -1
C6 C 0.000000 0.1789(16) -0.0970(11) 0.116(8) Uani 0.125 1 d DS U P A -1
H6A H 0.003340 0.133902 -0.118868 0.174 Uiso 0.125 1 calc R U P A -1
H6B H 0.039148 0.207034 -0.110657 0.174 Uiso 0.125 1 calc R U P A -1
H6C H -0.042488 0.201284 -0.111302 0.174 Uiso 0.125 1 calc R U P A -1
C7 C 0.000000 0.2234(18) 0.0997(12) 0.106(8) Uani 0.125 1 d DS U P A -1
H7A H -0.027110 0.259959 0.120742 0.160 Uiso 0.125 1 d R U P A -1
H7B H 0.047070 0.225611 0.116808 0.160 Uiso 0.125 1 d R U P A -1
H7C H -0.019961 0.178961 0.111465 0.160 Uiso 0.125 1 d R U P A -1
N3 N 0.000000 0.2257(6) 0.0228(8) 0.070(5) Uani 0.125 1 d DS U P A -1
O1W O 0.3157(6) 0.3157(6) 0.000000 0.262(8) Uani 1 4 d S T P . .
C2 C 0.14967(14) 0.3312(2) 0.14967(14) 0.0420(9) Uani 0.6667 2 d S T P B 1
N1 N 0.13177(13) 0.41891(13) 0.08309(13) 0.0464(7) Uani 0.6667 1 d . . P B 1
N2 N 0.17329(14) 0.36423(14) 0.09305(14) 0.0483(7) Uani 0.6667 1 d . . P B 1
N1B N 0.14967(14) 0.3312(2) 0.14967(14) 0.0420(9) Uani 0.1667 1 d S . P B -2
C1B C 0.17329(14) 0.36423(14) 0.09305(14) 0.0483(7) Uani 0.1667 1 d . . P B -2
H1B H 0.211411 0.351446 0.065838 0.058 Uiso 0.1667 1 calc R U P B -2
N2B N 0.13177(13) 0.41891(13) 0.08309(13) 0.0464(7) Uani 0.1667 1 d . . P B -2
C3B C 0.08309(13) 0.41891(13) 0.13177(13) 0.0464(7) Uani 0.1667 1 d . . P B -2
C4B C 0.09305(14) 0.36423(14) 0.17329(14) 0.0483(7) Uani 0.1667 1 d . . P B -2
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'
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'
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
N1 Mn1 N1 90.99(14) . 26 ?
N1 Mn1 N1 88.22(13) . 27_565 ?
N1 Mn1 N1 170.46(14) 26 27_565 ?
N1 Mn1 N1 170.46(14) . 4_565 ?
N1 Mn1 N1 88.22(13) 26 4_565 ?
N1 Mn1 N1 90.99(14) 27_565 4_565 ?
N2B Mn1 O1 94.77(7) . . ?
N1 Mn1 O1 94.77(7) . . ?
N1 Mn1 O1 94.77(7) 26 . ?
N1 Mn1 O1 94.77(7) 27_565 . ?
N1 Mn1 O1 94.77(7) 4_565 . ?
N2B Mn1 Cl1 85.23(7) . . ?
N1 Mn1 Cl1 85.23(7) . . ?
N1 Mn1 Cl1 85.23(7) 26 . ?
N1 Mn1 Cl1 85.23(7) 27_565 . ?
N1 Mn1 Cl1 85.23(7) 4_565 . ?
O1 Mn1 Cl1 180.0 . . ?
Mn1 Cl1 Mn1 90.0 . 45_565 ?
Mn1 Cl1 Mn1 180.0 . 25_565 ?
Mn1 Cl1 Mn1 90.0 45_565 25_565 ?
Mn1 Cl1 Mn1 90.0 . 21 ?
Mn1 Cl1 Mn1 180.0 45_565 21 ?
Mn1 Cl1 Mn1 90.0 25_565 21 ?
C3 C4 C3 119.6(3) 9 . ?
C4 C3 C4 120.4(3) . 5 ?
C4 C3 C2 119.80(17) . . ?
C4 C3 C2 119.80(17) 5 . ?
C4 C3 N1B 119.80(17) . . ?
C4 C3 N1B 119.80(17) 5 . ?
C5 O2 Mn2 143(2) . . ?
N3 C5 O2 115(2) . . ?
N3 C5 C6 119.5(15) . . ?
O2 C5 C6 126(2) . . ?
C5 N3 C7 124.2(19) . . ?
C5 N3 C8 125(3) . . ?
C7 N3 C8 107(4) . . ?
N2 C2 N2 109.1(3) 48 . ?
N2 C2 C3 125.45(16) 48 . ?
N2 C2 C3 125.45(16) . . ?
N1 N1 N2 108.76(15) 48 . ?
N1 N1 Mn1 124.27(6) 48 . ?
N2 N1 Mn1 126.96(18) . . ?
N1 N2 C2 106.7(2) . . ?
C1B N1B C4B 109.1(3) . . ?
C1B N1B C3 125.45(16) . . ?
C4B N1B C3 125.45(16) . . ?
N2B C1B N1B 106.7(2) . . ?
C3B N2B C1B 108.76(15) . . ?
C3B N2B Mn1 124.27(6) . . ?
C1B N2B Mn1 126.96(18) . . ?
N2B C3B C4B 108.76(15) . . ?
C3B C4B N1B 106.7(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
Mn1 N2B 2.232(2) . ?
Mn1 N1 2.232(2) . ?
Mn1 N1 2.232(2) 26 ?
Mn1 N1 2.232(2) 27_565 ?
Mn1 N1 2.232(2) 4_565 ?
Mn1 O1 2.227(6) . ?
Mn1 Cl1 2.7097(9) . ?
C4 C3 1.392(2) 9 ?
C4 C3 1.392(2) . ?
C3 C2 1.450(5) . ?
C3 N1B 1.450(5) . ?
Mn2 O2 2.137(10) . ?
O2 C5 1.31(2) . ?
C8 N3 1.48(3) . ?
C5 N3 1.32(2) . ?
C5 C6 1.531(18) . ?
C7 N3 1.47(2) . ?
C2 N2 1.334(3) 48 ?
C2 N2 1.334(3) . ?
N1 N1 1.319(5) 48 ?
N1 N2 1.329(3) . ?
N1B C1B 1.334(3) . ?
N1B C4B 1.334(3) . ?
C1B N2B 1.329(3) . ?
N2B C3B 1.319(5) . ?
C3B C4B 1.329(3) . ?
