#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:25:19 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268653 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243155.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_7243155
loop_
_publ_author_name
'Ren, Zhu-Meng'
'Wang, Lu-Lu'
'Wang, Jin-Miao'
'Zhu, Bin'
'Gao, Qiang'
'Wang, Mei'
'Shao, Feng'
'Fan, Yu-Hua'
_publ_section_title
;
 Five novel MOFs with various dimensions as efficient catalysts for oxygen
 evolution reactions
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              5475
_journal_page_last               5480
_journal_paper_doi               10.1039/D1CE00762A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C26 H20 Mn N4 O5'
_chemical_formula_sum            'C26 H20 Mn N4 O5'
_chemical_formula_weight         523.40
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-07 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                105.346(3)
_cell_angle_beta                 94.240(3)
_cell_angle_gamma                115.645(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3110(9)
_cell_length_b                   10.2559(9)
_cell_length_c                   14.8910(14)
_cell_measurement_reflns_used    4528
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.201
_cell_measurement_theta_min      2.483
_cell_volume                     1206.8(2)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13845
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.448
_diffrn_reflns_theta_min         2.306
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1424 before and 0.0791 after correction. The Ratio of minimum to maximum transmission is 0.7923. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4922
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0457P)²+1.4000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1402
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3650
_reflns_number_total             4922
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00762a2.cif
_cod_data_source_block           0904zghy3_0m
_cod_depositor_comments
'Adding full bibliography for 7243154--7243158.cif.'
_cod_database_code               7243155
_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   0.971
_shelx_estimated_absorpt_t_min   0.896
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C20(H20), C7(H7), C18(H18), C17(H17), C12(H12), C14(H14), C15(H15),
 C4(H4), C13(H13), C1(H1), C5(H5), C2(H2), C24(H24)
3.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_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
Mn01 Mn 0.52186(6) 1.11446(5) 0.89561(3) 0.02040(16) Uani 1 1 d . . . . .
O3 O 0.3944(3) 0.8716(2) 0.84743(16) 0.0268(5) Uani 1 1 d . . . . .
O4 O 0.5287(3) 0.8424(2) 0.96479(16) 0.0262(5) Uani 1 1 d . . . . .
O1 O 0.3212(3) 0.1511(2) 0.83620(17) 0.0295(6) Uani 1 1 d . . . . .
O2 O 0.5681(3) 0.3488(2) 0.88983(17) 0.0281(5) Uani 1 1 d . . . . .
N2 N 0.1168(3) -0.1302(3) 0.52189(19) 0.0206(6) Uani 1 1 d . . . . .
O5 O 0.7739(3) 1.1887(3) 0.9483(2) 0.0429(7) Uani 1 1 d . . . . .
N3 N 0.4123(3) -0.0815(3) 0.2528(2) 0.0262(6) Uani 1 1 d . . . . .
C10 C 0.2333(4) -0.0058(3) 0.5092(2) 0.0188(6) Uani 1 1 d . . . . .
C21 C 0.3656(4) 0.3824(3) 0.8066(2) 0.0203(7) Uani 1 1 d . . . . .
C23 C 0.4365(4) 0.7917(4) 0.8836(2) 0.0212(7) Uani 1 1 d . . . . .
C11 C 0.3003(4) -0.0333(4) 0.4227(2) 0.0229(7) Uani 1 1 d . . . . .
C22 C 0.4209(4) 0.2874(4) 0.8463(2) 0.0237(7) Uani 1 1 d . . . . .
C9 C 0.2862(4) 0.1422(4) 0.5717(2) 0.0219(7) Uani 1 1 d . . . . .
H9 H 0.370741 0.227749 0.561563 0.026 Uiso 1 1 calc R . . . .
C8 C 0.2136(4) 0.1631(3) 0.6491(2) 0.0205(7) Uani 1 1 d . . . . .
C19 C 0.3739(4) 0.6276(3) 0.8257(2) 0.0207(7) Uani 1 1 d . . . . .
C6 C 0.0466(4) -0.1091(3) 0.5963(2) 0.0205(7) Uani 1 1 d . . . . .
C20 C 0.4193(4) 0.5336(4) 0.8595(2) 0.0226(7) Uani 1 1 d . . . . .
H20 H 0.489135 0.574852 0.920674 0.027 Uiso 1 1 calc R . . . .
N1 N -0.3347(4) -0.5302(4) 0.6099(3) 0.0465(9) Uani 1 1 d . . . . .
C7 C 0.0908(4) 0.0335(4) 0.6608(2) 0.0217(7) Uani 1 1 d . . . . .
H7 H 0.038093 0.043110 0.712592 0.026 Uiso 1 1 calc R . . . .
C18 C 0.2743(4) 0.5660(4) 0.7340(2) 0.0237(7) Uani 1 1 d . . . . .
H18 H 0.241337 0.627764 0.709523 0.028 Uiso 1 1 calc R . . . .
C17 C 0.2244(4) 0.4167(4) 0.6796(2) 0.0227(7) Uani 1 1 d . . . . .
H17 H 0.159641 0.377635 0.617077 0.027 Uiso 1 1 calc R . . . .
C3 C -0.0836(4) -0.2526(4) 0.6048(2) 0.0233(7) Uani 1 1 d . . . . .
C16 C 0.2666(4) 0.3209(3) 0.7140(2) 0.0191(7) Uani 1 1 d . . . . .
C12 C 0.2112(4) -0.1650(4) 0.3451(2) 0.0276(8) Uani 1 1 d . . . . .
H12 H 0.109188 -0.241684 0.348258 0.033 Uiso 1 1 calc R . . . .
C14 C 0.4503(4) 0.0729(4) 0.4138(2) 0.0252(7) Uani 1 1 d . . . . .
H14 H 0.517263 0.164452 0.465483 0.030 Uiso 1 1 calc R . . . .
C15 C 0.5008(4) 0.0436(4) 0.3287(2) 0.0268(8) Uani 1 1 d . . . . .
H15 H 0.604006 0.116697 0.324195 0.032 Uiso 1 1 calc R . . . .
C4 C -0.0757(5) -0.3881(4) 0.5759(3) 0.0334(9) Uani 1 1 d . . . . .
H4 H 0.016483 -0.389787 0.553307 0.040 Uiso 1 1 calc R . . . .
C13 C 0.2705(4) -0.1851(4) 0.2628(3) 0.0314(8) Uani 1 1 d . . . . .
H13 H 0.207397 -0.277129 0.210764 0.038 Uiso 1 1 calc R . . . .
C1 C -0.2198(4) -0.2584(4) 0.6403(3) 0.0322(8) Uani 1 1 d . . . . .
H1 H -0.229849 -0.167903 0.664299 0.039 Uiso 1 1 calc R . . . .
N4 N 1.0135(4) 1.2374(5) 1.0299(3) 0.0631(12) Uani 1 1 d . . . . .
C5 C -0.2013(5) -0.5213(4) 0.5796(3) 0.0437(10) Uani 1 1 d . . . . .
H5 H -0.191681 -0.612540 0.559210 0.052 Uiso 1 1 calc R . . . .
C2 C -0.3405(5) -0.3986(5) 0.6399(3) 0.0451(10) Uani 1 1 d . . . . .
H2 H -0.433902 -0.400827 0.662692 0.054 Uiso 1 1 calc R . . . .
C24 C 0.8537(5) 1.1709(5) 1.0082(3) 0.0470(11) Uani 1 1 d . . . . .
H24 H 0.796009 1.104045 1.041406 0.056 Uiso 1 1 calc R . . . .
C25 C 1.1088(7) 1.3328(8) 0.9768(5) 0.096(2) Uani 1 1 d . U . . .
H25A H 1.136536 1.271247 0.925680 0.145 Uiso 1 1 calc GR . . . .
H25B H 1.209229 1.418429 1.019959 0.145 Uiso 1 1 calc GR . . . .
H25C H 1.044562 1.372706 0.949079 0.145 Uiso 1 1 calc GR . . . .
C26 C 1.1026(9) 1.2157(11) 1.1051(6) 0.143(3) Uani 1 1 d . U . . .
H26A H 1.166526 1.313726 1.156705 0.215 Uiso 1 1 calc GR . . . .
H26B H 1.175928 1.177858 1.078761 0.215 Uiso 1 1 calc GR . . . .
H26C H 1.024811 1.141151 1.130177 0.215 Uiso 1 1 calc GR . . . .
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'
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 Mn01 O4 98.91(9) . 2_677 ?
O3 Mn01 O1 97.23(9) . 1_565 ?
O3 Mn01 O2 153.49(9) . 1_565 ?
O3 Mn01 O5 108.90(10) . . ?
O3 Mn01 N3 84.10(9) . 2_666 ?
O3 Mn01 C22 125.20(10) . 1_565 ?
O4 Mn01 O1 92.48(9) 2_677 1_565 ?
O4 Mn01 O2 93.45(9) 2_677 1_565 ?
O4 Mn01 N3 176.87(10) 2_677 2_666 ?
O4 Mn01 C22 95.53(10) 2_677 1_565 ?
O1 Mn01 O2 58.67(8) 1_565 1_565 ?
O1 Mn01 N3 87.95(10) 1_565 2_666 ?
O1 Mn01 C22 29.33(9) 1_565 1_565 ?
O2 Mn01 N3 84.13(9) 1_565 2_666 ?
O2 Mn01 C22 29.49(9) 1_565 1_565 ?
O5 Mn01 O4 93.44(10) . 2_677 ?
O5 Mn01 O1 151.92(10) . 1_565 ?
O5 Mn01 O2 93.56(10) . 1_565 ?
O5 Mn01 N3 84.77(11) . 2_666 ?
O5 Mn01 C22 122.65(11) . 1_565 ?
N3 Mn01 C22 83.33(10) 2_666 1_565 ?
C23 O3 Mn01 123.0(2) . . ?
C23 O4 Mn01 130.7(2) . 2_677 ?
C22 O1 Mn01 90.61(19) . 1_545 ?
C22 O2 Mn01 88.10(18) . 1_545 ?
C10 N2 C6 117.9(3) . . ?
C24 O5 Mn01 137.0(3) . . ?
C15 N3 Mn01 123.6(2) . 2_666 ?
C15 N3 C13 116.6(3) . . ?
C13 N3 Mn01 119.4(2) . 2_666 ?
N2 C10 C11 116.2(3) . . ?
N2 C10 C9 122.4(3) . . ?
C9 C10 C11 121.3(3) . . ?
C20 C21 C22 119.3(3) . . ?
C20 C21 C16 119.8(3) . . ?
C16 C21 C22 120.8(3) . . ?
O3 C23 C19 117.4(3) . . ?
O4 C23 O3 124.1(3) . . ?
O4 C23 C19 118.5(3) . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 C14 117.0(3) . . ?
C14 C11 C10 122.5(3) . . ?
O1 C22 Mn01 60.06(16) . 1_545 ?
O1 C22 O2 122.0(3) . . ?
O1 C22 C21 119.8(3) . . ?
O2 C22 Mn01 62.41(16) . 1_545 ?
O2 C22 C21 118.1(3) . . ?
C21 C22 Mn01 173.5(2) . 1_545 ?
C8 C9 C10 119.3(3) . . ?
C9 C8 C16 119.3(3) . . ?
C7 C8 C9 117.9(3) . . ?
C7 C8 C16 122.8(3) . . ?
C20 C19 C23 120.7(3) . . ?
C20 C19 C18 118.3(3) . . ?
C18 C19 C23 120.9(3) . . ?
N2 C6 C7 123.2(3) . . ?
N2 C6 C3 114.8(3) . . ?
C7 C6 C3 122.0(3) . . ?
C21 C20 C19 121.8(3) . . ?
C5 N1 C2 115.6(3) . . ?
C6 C7 C8 119.3(3) . . ?
C17 C18 C19 120.2(3) . . ?
C18 C17 C16 121.7(3) . . ?
C4 C3 C6 121.0(3) . . ?
C4 C3 C1 116.4(3) . . ?
C1 C3 C6 122.6(3) . . ?
C21 C16 C8 123.5(3) . . ?
C17 C16 C21 118.1(3) . . ?
C17 C16 C8 118.3(3) . . ?
C11 C12 C13 120.0(3) . . ?
C15 C14 C11 119.3(3) . . ?
N3 C15 C14 123.6(3) . . ?
C3 C4 C5 120.2(4) . . ?
N3 C13 C12 123.4(3) . . ?
C2 C1 C3 118.9(3) . . ?
C24 N4 C25 120.3(4) . . ?
C24 N4 C26 122.0(5) . . ?
C25 N4 C26 117.7(5) . . ?
N1 C5 C4 124.2(4) . . ?
N1 C2 C1 124.6(4) . . ?
O5 C24 N4 124.6(4) . . ?
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
Mn01 O3 2.120(2) . ?
Mn01 O4 2.139(2) 2_677 ?
Mn01 O1 2.226(2) 1_565 ?
Mn01 O2 2.278(2) 1_565 ?
Mn01 O5 2.137(3) . ?
Mn01 N3 2.315(3) 2_666 ?
Mn01 C22 2.569(3) 1_565 ?
O3 C23 1.264(4) . ?
O4 C23 1.263(4) . ?
O1 C22 1.258(4) . ?
O2 C22 1.265(4) . ?
N2 C10 1.342(4) . ?
N2 C6 1.344(4) . ?
O5 C24 1.219(5) . ?
N3 C15 1.336(4) . ?
N3 C13 1.339(4) . ?
C10 C11 1.485(4) . ?
C10 C9 1.397(4) . ?
C21 C22 1.504(4) . ?
C21 C20 1.378(4) . ?
C21 C16 1.413(4) . ?
C23 C19 1.491(4) . ?
C11 C12 1.382(5) . ?
C11 C14 1.393(4) . ?
C9 C8 1.393(5) . ?
C8 C7 1.393(4) . ?
C8 C16 1.485(4) . ?
C19 C20 1.392(4) . ?
C19 C18 1.405(5) . ?
C6 C7 1.382(4) . ?
C6 C3 1.492(4) . ?
N1 C5 1.327(5) . ?
N1 C2 1.330(5) . ?
C18 C17 1.375(4) . ?
C17 C16 1.397(4) . ?
C3 C4 1.377(5) . ?
C3 C1 1.393(5) . ?
C12 C13 1.383(5) . ?
C14 C15 1.388(5) . ?
C4 C5 1.380(5) . ?
C1 C2 1.389(5) . ?
N4 C24 1.311(5) . ?
N4 C25 1.460(7) . ?
N4 C26 1.464(8) . ?
