#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:25:19 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268653 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243156.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_7243156
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         'C46 H34 Mn2 N6 O12, H2 O'
_chemical_formula_sum            'C46 H36 Mn2 N6 O13'
_chemical_formula_weight         990.69
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-15 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                67.814(2)
_cell_angle_beta                 71.390(2)
_cell_angle_gamma                68.5160(10)
_cell_formula_units_Z            1
_cell_length_a                   10.0622(5)
_cell_length_b                   10.4320(5)
_cell_length_c                   11.9877(6)
_cell_measurement_reflns_used    5533
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.422
_cell_measurement_theta_min      2.196
_cell_volume                     1060.07(9)
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_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  0.0464
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12081
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_min         2.196
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.2603
_exptl_absorpt_correction_T_min  0.2159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1050 before and 0.0580 after correction. The Ratio of minimum to maximum transmission is 0.8294. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4292
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0402
_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)+(0.0303P)²+0.9248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3416
_reflns_number_total             4292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00762a2.cif
_cod_data_source_block           0924zghy11_0m
_cod_depositor_comments
'Adding full bibliography for 7243154--7243158.cif.'
_cod_database_code               7243156
_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   0.967
_shelx_estimated_absorpt_t_min   0.906
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O5-H5B = O5-H5A
 0.87 with sigma of 0.02
3. Others
 Fixed Sof: O7(0.5) H7A(0.5) H7B(0.5)
4.a Free rotating group:
 O7(H7A,H7B)
4.b Rotating group:
 O6(H6A,H6B)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C20(H20), C9(H9), C16(H16), C18(H18), C2(H2), C14(H14), C13(H13),
 C15(H15), C1(H1), C12(H12), C4(H4), C5(H5)
;
_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 0.92932(4) 0.77163(4) 0.97082(4) 0.02244(12) Uani 1 1 d . . . . .
O1 O 0.14455(18) 0.65526(18) 0.87892(17) 0.0265(4) Uani 1 1 d . . . . .
O6 O 0.8140(2) 0.91915(19) 1.08056(18) 0.0357(5) Uani 1 1 d . . . . .
H6A H 0.720057 0.949599 1.079627 0.054 Uiso 1 1 d GR . . . .
H6B H 0.842420 0.998453 1.045324 0.054 Uiso 1 1 d GR . . . .
O5 O 0.9468(2) 0.5812(2) 1.13612(18) 0.0303(4) Uani 1 1 d D . . . .
O2 O 0.14911(18) 0.81735(19) 0.95220(17) 0.0284(4) Uani 1 1 d . . . . .
O4 O 0.84010(19) 0.65760(19) 0.90689(18) 0.0325(4) Uani 1 1 d . . . . .
O3 O 0.6431(2) 0.7494(2) 1.03002(19) 0.0381(5) Uani 1 1 d . . . . .
N2 N 0.2532(2) 0.5629(2) 0.51842(19) 0.0236(5) Uani 1 1 d . . . . .
N3 N 0.1112(2) 1.0430(2) 0.2030(2) 0.0293(5) Uani 1 1 d . . . . .
C22 C 0.2142(3) 0.7205(3) 0.8980(2) 0.0218(5) Uani 1 1 d . . . . .
C19 C 0.6130(3) 0.6576(3) 0.8881(2) 0.0231(5) Uani 1 1 d . . . . .
C7 C 0.3782(3) 0.4593(3) 0.6858(2) 0.0234(5) Uani 1 1 d . . . . .
H7 H 0.425200 0.375258 0.742254 0.028 Uiso 1 1 calc R . . . .
C8 C 0.3724(3) 0.5956(3) 0.6836(2) 0.0214(5) Uani 1 1 d . . . . .
C6 C 0.3139(3) 0.4483(3) 0.6038(2) 0.0215(5) Uani 1 1 d . . . . .
C21 C 0.3780(3) 0.6795(2) 0.8568(2) 0.0196(5) Uani 1 1 d . . . . .
C17 C 0.4482(3) 0.6134(2) 0.7634(2) 0.0212(5) Uani 1 1 d . . . . .
C20 C 0.4612(3) 0.7007(2) 0.9185(2) 0.0222(5) Uani 1 1 d . . . . .
H20 H 0.413302 0.745301 0.982230 0.027 Uiso 1 1 calc R . . . .
C9 C 0.3081(3) 0.7146(3) 0.5958(2) 0.0230(5) Uani 1 1 d . . . . .
H9 H 0.301644 0.809151 0.592395 0.028 Uiso 1 1 calc R . . . .
C23 C 0.7026(3) 0.6892(3) 0.9483(2) 0.0259(6) Uani 1 1 d . . . . .
C10 C 0.2531(3) 0.6943(3) 0.5130(2) 0.0234(5) Uani 1 1 d . . . . .
N1 N 0.2930(3) 0.0466(3) 0.5999(3) 0.0482(7) Uani 1 1 d . . . . .
C3 C 0.3075(3) 0.3072(3) 0.6062(2) 0.0260(6) Uani 1 1 d . . . . .
C11 C 0.1984(3) 0.8153(3) 0.4086(2) 0.0244(5) Uani 1 1 d . . . . .
C16 C 0.6001(3) 0.5699(3) 0.7342(3) 0.0306(6) Uani 1 1 d . . . . .
H16 H 0.648821 0.524619 0.670890 0.037 Uiso 1 1 calc R . . . .
C18 C 0.6813(3) 0.5915(3) 0.7958(3) 0.0300(6) Uani 1 1 d . . . . .
H18 H 0.784900 0.560673 0.774655 0.036 Uiso 1 1 calc R . . . .
C2 C 0.4107(3) 0.1788(3) 0.6445(3) 0.0313(6) Uani 1 1 d . . . . .
H2 H 0.488699 0.176698 0.674124 0.038 Uiso 1 1 calc R . . . .
C14 C 0.1322(3) 0.9058(3) 0.2121(3) 0.0383(7) Uani 1 1 d . . . . .
H14 H 0.117089 0.885900 0.146776 0.046 Uiso 1 1 calc R . . . .
C13 C 0.1294(4) 1.0662(3) 0.2987(3) 0.0403(7) Uani 1 1 d . . . . .
H13 H 0.111475 1.163017 0.296451 0.048 Uiso 1 1 calc R . . . .
C15 C 0.1746(3) 0.7915(3) 0.3114(3) 0.0379(7) Uani 1 1 d . . . . .
H15 H 0.187551 0.695939 0.313134 0.045 Uiso 1 1 calc R . . . .
C1 C 0.3991(3) 0.0526(3) 0.6394(3) 0.0392(7) Uani 1 1 d . . . . .
H1 H 0.471466 -0.034619 0.665736 0.047 Uiso 1 1 calc R . . . .
C12 C 0.1726(4) 0.9577(3) 0.4003(3) 0.0401(7) Uani 1 1 d . . . . .
H12 H 0.184757 0.980889 0.465221 0.048 Uiso 1 1 calc R . . . .
C4 C 0.1954(3) 0.3021(3) 0.5651(3) 0.0410(7) Uani 1 1 d . . . . .
H4 H 0.121852 0.387595 0.537601 0.049 Uiso 1 1 calc R . . . .
C5 C 0.1929(4) 0.1713(4) 0.5649(4) 0.0546(10) Uani 1 1 d . . . . .
H5 H 0.114503 0.169589 0.538134 0.066 Uiso 1 1 calc R . . . .
O7 O 0.5116(5) 0.9785(4) 1.1032(4) 0.0441(10) Uani 0.5 1 d . . P . .
H7A H 0.497213 1.054495 1.039973 0.066 Uiso 0.5 1 d G . P . .
H7B H 0.525904 0.906875 1.076325 0.066 Uiso 0.5 1 d G . P . .
H5A H 1.024(3) 0.511(3) 1.121(4) 0.078(13) Uiso 1 1 d D . . . .
H5B H 0.873(3) 0.548(4) 1.152(4) 0.090(15) Uiso 1 1 d 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'
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
O1 Mn01 O2 57.35(6) 1_655 1_655 ?
O1 Mn01 N3 94.15(8) 1_655 2_676 ?
O1 Mn01 C22 28.49(7) 1_655 1_655 ?
O6 Mn01 O1 146.64(7) . 1_655 ?
O6 Mn01 O5 92.47(7) . . ?
O6 Mn01 O2 89.61(7) . 1_655 ?
O6 Mn01 O4 128.46(8) . . ?
O6 Mn01 N3 89.94(8) . 2_676 ?
O6 Mn01 C22 118.32(8) . 1_655 ?
O5 Mn01 O1 87.89(7) . 1_655 ?
O5 Mn01 O2 97.38(7) . 1_655 ?
O5 Mn01 N3 172.25(7) . 2_676 ?
O5 Mn01 C22 92.64(7) . 1_655 ?
O2 Mn01 C22 28.86(7) 1_655 1_655 ?
O4 Mn01 O1 84.86(7) . 1_655 ?
O4 Mn01 O5 85.98(7) . . ?
O4 Mn01 O2 141.74(7) . 1_655 ?
O4 Mn01 N3 86.76(7) . 2_676 ?
O4 Mn01 C22 113.21(7) . 1_655 ?
N3 Mn01 O2 90.00(7) 2_676 1_655 ?
N3 Mn01 C22 92.71(8) 2_676 1_655 ?
C22 O1 Mn01 93.94(14) . 1_455 ?
Mn01 O6 H6A 110.3 . . ?
Mn01 O6 H6B 109.5 . . ?
H6A O6 H6B 103.7 . . ?
Mn01 O5 H5A 111(3) . . ?
Mn01 O5 H5B 108(3) . . ?
H5A O5 H5B 105(4) . . ?
C22 O2 Mn01 87.55(14) . 1_455 ?
C23 O4 Mn01 107.73(16) . . ?
C6 N2 C10 118.2(2) . . ?
C14 N3 Mn01 123.31(18) . 2_676 ?
C14 N3 C13 116.2(2) . . ?
C13 N3 Mn01 120.23(18) . 2_676 ?
O1 C22 Mn01 57.57(12) . 1_455 ?
O1 C22 O2 121.1(2) . . ?
O1 C22 C21 118.3(2) . . ?
O2 C22 Mn01 63.59(12) . 1_455 ?
O2 C22 C21 120.5(2) . . ?
C21 C22 Mn01 175.48(17) . 1_455 ?
C20 C19 C23 121.2(2) . . ?
C18 C19 C20 118.8(2) . . ?
C18 C19 C23 119.9(2) . . ?
C8 C7 H7 120.6 . . ?
C8 C7 C6 118.9(2) . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C17 121.1(2) . . ?
C9 C8 C7 118.3(2) . . ?
C9 C8 C17 120.3(2) . . ?
N2 C6 C7 122.8(2) . . ?
N2 C6 C3 115.3(2) . . ?
C7 C6 C3 121.9(2) . . ?
C17 C21 C22 121.4(2) . . ?
C17 C21 C20 119.6(2) . . ?
C20 C21 C22 118.9(2) . . ?
C21 C17 C8 124.8(2) . . ?
C16 C17 C8 116.1(2) . . ?
C16 C17 C21 118.9(2) . . ?
C19 C20 C21 121.1(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(2) . . ?
C10 C9 H9 120.3 . . ?
O4 C23 C19 116.8(2) . . ?
O3 C23 O4 122.4(2) . . ?
O3 C23 C19 120.7(2) . . ?
N2 C10 C9 122.3(2) . . ?
N2 C10 C11 115.8(2) . . ?
C9 C10 C11 121.9(2) . . ?
C1 N1 C5 116.1(3) . . ?
C2 C3 C6 123.1(2) . . ?
C2 C3 C4 117.3(2) . . ?
C4 C3 C6 119.5(2) . . ?
C15 C11 C10 121.7(2) . . ?
C12 C11 C10 122.3(2) . . ?
C12 C11 C15 116.0(2) . . ?
C17 C16 H16 119.5 . . ?
C18 C16 C17 121.0(3) . . ?
C18 C16 H16 119.5 . . ?
C19 C18 H18 119.7 . . ?
C16 C18 C19 120.6(2) . . ?
C16 C18 H18 119.7 . . ?
C3 C2 H2 120.4 . . ?
C3 C2 C1 119.3(3) . . ?
C1 C2 H2 120.4 . . ?
N3 C14 H14 118.3 . . ?
N3 C14 C15 123.4(3) . . ?
C15 C14 H14 118.3 . . ?
N3 C13 H13 118.2 . . ?
N3 C13 C12 123.7(3) . . ?
C12 C13 H13 118.2 . . ?
C11 C15 H15 119.8 . . ?
C14 C15 C11 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
N1 C1 C2 123.9(3) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 124.5(3) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
H7A O7 H7B 104.5 . . ?
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 O1 2.2224(17) 1_655 ?
Mn01 O6 2.1661(18) . ?
Mn01 O5 2.2130(19) . ?
Mn01 O2 2.3549(17) 1_655 ?
Mn01 O4 2.1722(17) . ?
Mn01 N3 2.274(2) 2_676 ?
Mn01 C22 2.627(2) 1_655 ?
O1 C22 1.256(3) . ?
O6 H6A 0.8820 . ?
O6 H6B 0.8816 . ?
O5 H5A 0.874(19) . ?
O5 H5B 0.868(19) . ?
O2 C22 1.269(3) . ?
O4 C23 1.273(3) . ?
O3 C23 1.236(3) . ?
N2 C6 1.337(3) . ?
N2 C10 1.348(3) . ?
N3 C14 1.334(3) . ?
N3 C13 1.335(3) . ?
C22 C21 1.506(3) . ?
C19 C20 1.390(3) . ?
C19 C23 1.502(3) . ?
C19 C18 1.384(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(3) . ?
C7 C6 1.395(3) . ?
C8 C17 1.494(3) . ?
C8 C9 1.389(3) . ?
C6 C3 1.486(3) . ?
C21 C17 1.396(3) . ?
C21 C20 1.397(3) . ?
C17 C16 1.392(3) . ?
C20 H20 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.390(3) . ?
C10 C11 1.483(3) . ?
N1 C1 1.327(4) . ?
N1 C5 1.334(4) . ?
C3 C2 1.380(4) . ?
C3 C4 1.391(4) . ?
C11 C15 1.385(4) . ?
C11 C12 1.381(4) . ?
C16 H16 0.9500 . ?
C16 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.388(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.375(4) . ?
C15 H15 0.9500 . ?
C1 H1 0.9500 . ?
C12 H12 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.374(4) . ?
C5 H5 0.9500 . ?
O7 H7A 0.8700 . ?
O7 H7B 0.8698 . ?
