#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:43:11 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/99/7059997.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_7059997
loop_
_publ_author_name
'Zhou, Chuan-Cong'
'Yan, Hui'
'Liu, Hou-Ting'
'Li, Rong-Yun'
'Lu, Jing'
'Wang, Su-Na'
'Li, Yun-Wu'
_publ_section_title
;
 Proton conductivity studies on five isostructural MOFs with different
 acidity induced by metal cations
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17821
_journal_page_last               17830
_journal_paper_doi               10.1039/D0NJ04179C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C25 H20 Mn1.5 N5 O8'
_chemical_formula_weight         600.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-12 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.140(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.0060(11)
_cell_length_b                   14.1267(8)
_cell_length_c                   26.9845(15)
_cell_measurement_reflns_used    2990
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2020
_cell_measurement_theta_min      3.1600
_cell_volume                     5592.4(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11075
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.248
_diffrn_reflns_theta_max         67.248
_diffrn_reflns_theta_min         3.351
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.874
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4997
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0905
_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)+(0.1407P)²+41.4955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2521
_refine_ls_wR_factor_ref         0.3165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2993
_reflns_number_total             4997
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04179c2.cif
_cod_data_source_block           exp_9965
_cod_depositor_comments
'Adding full bibliography for 7059993--7059997.cif.'
_cod_original_sg_symbol_H-M      I2/c
_cod_original_formula_sum        'C25 H20 Mn1.50 N5 O8'
_cod_database_code               7059997
_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_min   0.529
_shelx_estimated_absorpt_t_max   0.555
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, 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 0.000000 0.500000 0.500000 0.0290(5) Uani 1 2 d S . P . .
Mn2 Mn -0.05069(10) 0.63128(8) 0.10115(5) 0.0360(4) Uani 1 1 d . . . . .
N1 N -0.1247(7) 0.6806(6) 0.1584(3) 0.063(2) Uani 1 1 d . U . . .
N2 N 0.0988(13) 0.8733(11) 0.0730(8) 0.143(4) Uani 1 1 d . U . . .
N3 N 0.2875(6) 0.3693(6) 0.2804(3) 0.0505(18) Uani 1 1 d . U . . .
N4 N 0.4003(7) 0.2952(7) 0.2578(3) 0.074(2) Uani 1 1 d . U . . .
N5 N 0.4009(7) 0.2715(7) 0.3066(4) 0.071(2) Uani 1 1 d . U . . .
O1 O 0.4378(5) 0.1348(4) 0.4834(3) 0.0520(16) Uani 1 1 d . U . . .
O2 O 0.3622(6) 0.1946(5) 0.5384(2) 0.065(2) Uani 1 1 d . U . . .
O3 O 0.1180(5) 0.4389(5) 0.4756(2) 0.0493(16) Uani 1 1 d . U . . .
O4 O 0.1171(5) 0.5005(5) 0.4005(3) 0.0574(18) Uani 1 1 d . U . . .
O5 O 0.0666(5) 0.5606(5) 0.1559(2) 0.0506(16) Uani 1 1 d . U . . .
O6 O 0.0646(4) 0.5566(4) 0.07500(19) 0.0361(13) Uani 1 1 d . U . . .
O7 O 0.0293(8) 0.7596(6) 0.1085(4) 0.105(3) Uani 1 1 d . U . . .
O8 O 0.5276(11) 0.1222(13) 0.3063(9) 0.255(12) Uani 1 1 d . . . . .
H8D H 0.497961 0.148080 0.326258 0.306 Uiso 1 1 d R U . . .
H8B H 0.508631 0.065670 0.301138 0.306 Uiso 1 1 d R U . . .
C1 C 0.3317(7) 0.2556(6) 0.4553(3) 0.0468(19) Uani 1 1 d . U . . .
C2 C 0.2620(7) 0.3150(6) 0.4636(3) 0.047(2) Uani 1 1 d . U . . .
H2 H 0.245781 0.314774 0.495052 0.056 Uiso 1 1 calc R U . . .
C3 C 0.2170(7) 0.3740(6) 0.4261(3) 0.0464(19) Uani 1 1 d . U . . .
C4 C 0.2410(7) 0.3733(6) 0.3789(3) 0.047(2) Uani 1 1 d . U . . .
H4 H 0.210290 0.412546 0.353247 0.056 Uiso 1 1 calc R U . . .
C5 C 0.3102(7) 0.3150(6) 0.3697(3) 0.0487(19) Uani 1 1 d . U . . .
C6 C 0.3550(7) 0.2557(6) 0.4076(3) 0.048(2) Uani 1 1 d . U . . .
H6 H 0.400822 0.215832 0.401529 0.058 Uiso 1 1 calc R U . . .
C7 C 0.3811(7) 0.1897(7) 0.4959(3) 0.0485(19) Uani 1 1 d . U . . .
C8 C 0.1446(7) 0.4428(6) 0.4350(4) 0.0471(19) Uani 1 1 d . U . . .
C9 C 0.3337(7) 0.3180(7) 0.3192(4) 0.052(2) Uani 1 1 d . U . . .
C10 C 0.3307(8) 0.3537(7) 0.2434(4) 0.055(2) Uani 1 1 d . U . . .
C11 C 0.3032(8) 0.3953(8) 0.1923(4) 0.055(2) Uani 1 1 d . U . . .
C12 C 0.3545(9) 0.3850(9) 0.1557(4) 0.070(3) Uani 1 1 d . U . . .
H12 H 0.408479 0.350561 0.163124 0.084 Uiso 1 1 calc R U . . .
C13 C 0.3266(9) 0.4254(9) 0.1081(4) 0.070(3) Uani 1 1 d . U . . .
H13 H 0.362824 0.419850 0.084206 0.084 Uiso 1 1 calc R U . . .
C14 C 0.2443(8) 0.4741(8) 0.0961(4) 0.057(2) Uani 1 1 d . U . . .
H14 H 0.225973 0.501044 0.064168 0.068 Uiso 1 1 calc R U . . .
C15 C 0.1898(7) 0.4831(6) 0.1309(3) 0.0451(19) Uani 1 1 d . U . . .
C16 C 0.0990(6) 0.5355(6) 0.1194(3) 0.0403(17) Uani 1 1 d . U . . .
C17 C 0.2207(7) 0.4433(6) 0.1798(3) 0.0453(19) Uani 1 1 d . U . . .
H17 H 0.185084 0.449436 0.203942 0.054 Uiso 1 1 calc R U . . .
C18 C -0.1203(10) 0.6341(9) 0.2001(4) 0.078(3) Uani 1 1 d . U . . .
H18 H -0.082734 0.581122 0.205766 0.094 Uiso 1 1 calc R U . . .
C19 C -0.1691(10) 0.6589(10) 0.2376(5) 0.086(3) Uani 1 1 d . U . . .
H19 H -0.164030 0.622192 0.266623 0.103 Uiso 1 1 calc R U . . .
C20 C -0.2228(10) 0.7356(9) 0.2310(4) 0.076(3) Uani 1 1 d . U . . .
C21 C -0.2334(11) 0.7808(10) 0.1856(5) 0.093(3) Uani 1 1 d . U . . .
H21 H -0.275370 0.829637 0.177282 0.111 Uiso 1 1 calc R U . . .
C22 C -0.1797(11) 0.7522(10) 0.1518(5) 0.091(3) Uani 1 1 d . U . . .
H22 H -0.183909 0.787294 0.122255 0.109 Uiso 1 1 calc R U . . .
C23 C 0.0660(14) 0.7897(11) 0.0758(8) 0.124(4) Uani 1 1 d . U . . .
H23 H 0.071196 0.747763 0.050014 0.148 Uiso 1 1 calc R U . . .
C24 C 0.0963(19) 0.9386(16) 0.1172(11) 0.191(8) Uani 1 1 d . U . . .
H24A H 0.157338 0.950230 0.135602 0.287 Uiso 1 1 calc R U . . .
H24B H 0.061722 0.909531 0.139215 0.287 Uiso 1 1 calc R U . . .
H24C H 0.068268 0.997481 0.104732 0.287 Uiso 1 1 calc R U . . .
C25 C 0.1455(16) 0.9068(17) 0.0341(10) 0.176(8) Uani 1 1 d . U . . .
H25A H 0.133545 0.864193 0.005714 0.264 Uiso 1 1 calc R U . . .
H25B H 0.209915 0.909233 0.047740 0.264 Uiso 1 1 calc R U . . .
H25C H 0.123825 0.968846 0.023165 0.264 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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
O1 Mn1 O1 180.0(4) 8_455 4 ?
O1 Mn1 O3 86.0(3) 8_455 . ?
O1 Mn1 O3 94.0(3) 4 . ?
O1 Mn1 O3 94.0(3) 8_455 5_566 ?
O1 Mn1 O3 86.0(3) 4 5_566 ?
O3 Mn1 O3 180.0 . 5_566 ?
O1 Mn1 O6 87.5(2) 8_455 6_566 ?
O1 Mn1 O6 92.5(2) 4 6_566 ?
O3 Mn1 O6 84.6(2) . 6_566 ?
O3 Mn1 O6 95.4(2) 5_566 6_566 ?
O1 Mn1 O6 92.5(2) 8_455 2 ?
O1 Mn1 O6 87.5(2) 4 2 ?
O3 Mn1 O6 95.4(2) . 2 ?
O3 Mn1 O6 84.6(2) 5_566 2 ?
O6 Mn1 O6 180.0 6_566 2 ?
O4 Mn2 O2 98.4(3) 2 3_454 ?
O4 Mn2 O7 174.0(4) 2 . ?
O2 Mn2 O7 87.5(4) 3_454 . ?
O4 Mn2 N1 89.2(3) 2 . ?
O2 Mn2 N1 96.4(3) 3_454 . ?
O7 Mn2 N1 91.3(4) . . ?
O4 Mn2 O6 88.5(2) 2 . ?
O2 Mn2 O6 109.4(2) 3_454 . ?
O7 Mn2 O6 88.5(3) . . ?
N1 Mn2 O6 154.2(3) . . ?
O4 Mn2 O5 85.8(3) 2 . ?
O2 Mn2 O5 166.2(3) 3_454 . ?
O7 Mn2 O5 88.3(4) . . ?
N1 Mn2 O5 96.8(3) . . ?
O6 Mn2 O5 57.3(2) . . ?
C18 N1 C22 115.6(9) . . ?
C18 N1 Mn2 120.7(7) . . ?
C22 N1 Mn2 123.6(7) . . ?
C23 N2 C25 126(2) . . ?
C23 N2 C24 116.0(19) . . ?
C25 N2 C24 117.7(17) . . ?
C10 N3 C9 104.2(8) . . ?
C10 N4 N5 106.4(8) . . ?
C9 N5 N4 106.3(8) . . ?
C7 O1 Mn1 142.6(6) . 4_545 ?
C7 O2 Mn2 119.8(7) . 3_545 ?
C8 O3 Mn1 132.6(6) . . ?
C8 O4 Mn2 132.6(6) . 2 ?
C16 O5 Mn2 89.4(6) . . ?
C16 O6 Mn1 144.7(6) . 2 ?
C16 O6 Mn2 90.1(5) . . ?
Mn1 O6 Mn2 103.8(2) 2 . ?
C23 O7 Mn2 123.9(11) . . ?
C2 C1 C6 119.1(8) . . ?
C2 C1 C7 121.7(8) . . ?
C6 C1 C7 119.2(8) . . ?
C3 C2 C1 120.9(8) . . ?
C2 C3 C4 119.2(9) . . ?
C2 C3 C8 122.0(8) . . ?
C4 C3 C8 118.7(8) . . ?
C5 C4 C3 121.0(9) . . ?
C6 C5 C4 119.5(8) . . ?
C6 C5 C9 121.8(8) . . ?
C4 C5 C9 118.7(8) . . ?
C5 C6 C1 120.2(9) . . ?
O2 C7 O1 125.7(9) . . ?
O2 C7 C1 117.7(8) . . ?
O1 C7 C1 116.6(8) . . ?
O4 C8 O3 124.9(9) . . ?
O4 C8 C3 116.1(8) . . ?
O3 C8 C3 119.0(8) . . ?
N5 C9 N3 111.7(8) . . ?
N5 C9 C5 124.9(9) . . ?
N3 C9 C5 123.4(8) . . ?
N3 C10 N4 111.5(8) . . ?
N3 C10 C11 123.8(9) . . ?
N4 C10 C11 124.7(9) . . ?
C12 C11 C17 118.7(9) . . ?
C12 C11 C10 122.5(10) . . ?
C17 C11 C10 118.7(9) . . ?
C11 C12 C13 120.9(11) . . ?
C12 C13 C14 119.9(10) . . ?
C15 C14 C13 121.0(9) . . ?
C14 C15 C17 118.2(9) . . ?
C14 C15 C16 122.8(8) . . ?
C17 C15 C16 119.1(8) . . ?
O6 C16 O5 123.2(9) . . ?
O6 C16 C15 119.2(7) . . ?
O5 C16 C15 117.4(8) . . ?
C11 C17 C15 121.3(9) . . ?
N1 C18 C19 123.9(10) . . ?
C20 C19 C18 119.6(11) . . ?
C19 C20 C21 116.9(10) . . ?
C19 C20 C20 121.9(12) . 7_465 ?
C21 C20 C20 120.9(12) . 7_465 ?
C20 C21 C22 118.6(11) . . ?
N1 C22 C21 125.0(11) . . ?
O7 C23 N2 127(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 O1 2.126(6) 8_455 ?
Mn1 O1 2.126(6) 4 ?
Mn1 O3 2.192(6) . ?
Mn1 O3 2.192(6) 5_566 ?
Mn1 O6 2.202(5) 6_566 ?
Mn1 O6 2.202(5) 2 ?
Mn2 O4 2.095(6) 2 ?
Mn2 O2 2.109(7) 3_454 ?
Mn2 O7 2.161(8) . ?
Mn2 N1 2.198(7) . ?
Mn2 O6 2.263(6) . ?
Mn2 O5 2.277(7) . ?
N1 C18 1.292(13) . ?
N1 C22 1.294(14) . ?
N2 C23 1.289(19) . ?
N2 C25 1.46(2) . ?
N2 C24 1.51(3) . ?
N3 C10 1.319(12) . ?
N3 C9 1.340(12) . ?
N4 C10 1.324(13) . ?
N4 N5 1.357(11) . ?
N5 C9 1.308(12) . ?
O1 C7 1.248(11) . ?
O2 C7 1.240(11) . ?
O3 C8 1.244(11) . ?
O4 C8 1.241(11) . ?
O5 C16 1.239(10) . ?
O6 C16 1.237(10) . ?
O7 C23 1.209(19) . ?
C1 C2 1.396(13) . ?
C1 C6 1.402(12) . ?
C1 C7 1.507(12) . ?
C2 C3 1.374(13) . ?
C3 C4 1.394(12) . ?
C3 C8 1.515(13) . ?
C4 C5 1.388(13) . ?
C5 C6 1.383(13) . ?
C5 C9 1.478(12) . ?
C10 C11 1.477(13) . ?
C11 C12 1.381(14) . ?
C11 C17 1.389(14) . ?
C12 C13 1.388(15) . ?
C13 C14 1.391(16) . ?
C14 C15 1.374(13) . ?
C15 C17 1.420(12) . ?
C15 C16 1.523(14) . ?
C18 C19 1.411(15) . ?
C19 C20 1.340(15) . ?
C20 C21 1.359(15) . ?
C20 C20 1.496(19) 7_465 ?
C21 C22 1.397(16) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8D N5 0.85 2.26 2.84(2) 125.4 . yes
O8 H8B O5 0.85 2.52 3.212(17) 139.3 7 yes
