#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:37:50 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263739 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/23/7242311.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_7242311
loop_
_publ_author_name
'Ma, Zhi Long'
'Wang, Meng Chen'
'Shi, Jian Yun'
'Tian, Li'
_publ_section_title
;
 Three Mn(ii) metal--organic frameworks with the same chemical
 composition, but different topological structures and properties
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2396
_journal_page_last               2403
_journal_paper_doi               10.1039/D1CE00064K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C12 H8 Mn N6 O5'
_chemical_formula_sum            'C12 H8 Mn N6 O5'
_chemical_formula_weight         371.18
_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
_audit_creation_date             2020-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2021-01-14 deposited with the CCDC.	2021-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                110.237(6)
_cell_angle_beta                 110.252(7)
_cell_angle_gamma                103.825(6)
_cell_formula_units_Z            2
_cell_length_a                   8.7592(7)
_cell_length_b                   9.3448(6)
_cell_length_c                   9.8941(7)
_cell_measurement_reflns_used    3219
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.2510
_cell_measurement_theta_min      2.5590
_cell_volume                     651.02(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00 -17.00   1.00    7.79    --  -10.61  77.00  30.00   26
  2  ω    -58.00  32.00   1.00    7.79    --   11.40 -57.00 150.00   90
  3  ω    -16.00  66.00   1.00    7.79    --   11.40  57.00  90.00   82
  4  ω    -16.00  81.00   1.00    7.79    --   11.40  57.00 -60.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0591012000
_diffrn_orient_matrix_UB_12      -0.0722729000
_diffrn_orient_matrix_UB_13      -0.0762193000
_diffrn_orient_matrix_UB_21      -0.0651356000
_diffrn_orient_matrix_UB_22      -0.0131145000
_diffrn_orient_matrix_UB_23      0.0266466000
_diffrn_orient_matrix_UB_31      -0.0346106000
_diffrn_orient_matrix_UB_32      0.0495173000
_diffrn_orient_matrix_UB_33      -0.0312995000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4625
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         2.487
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_description       block
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2296
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0290
_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)+(0.0268P)²+0.3940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2082
_reflns_number_total             2296
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00064k2.cif
_cod_data_source_block           a201110a
_cod_depositor_comments
'Adding full bibliography for 7242310--7242312.cif.'
_cod_original_cell_volume        651.02(9)
_cod_database_code               7242311
_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.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O5-H5B = O5-H5A
 0.85 with sigma of 0.01
 H5B-H5A
 1.37 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C7(H7), C8(H8), C11(H11)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2020-11-10
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.190
_oxdiff_exptl_absorpt_empirical_full_min 0.840
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 0.37875(4) 0.70322(4) 0.51082(4) 0.01135(12) Uani 1 1 d . . . . .
O1 O 0.21234(18) 0.44368(18) 0.32505(18) 0.0143(3) Uani 1 1 d . . . . .
O2 O 0.41992(18) 0.34197(18) 0.33263(18) 0.0137(3) Uani 1 1 d . . . . .
O3 O 0.51578(19) 0.75634(18) 0.38340(18) 0.0143(3) Uani 1 1 d . . . . .
O4 O 0.7690(2) 0.7176(2) 0.44716(19) 0.0201(4) Uani 1 1 d . . . . .
O5 O 0.5071(2) 0.9860(2) 0.6829(2) 0.0208(4) Uani 1 1 d D . . . .
N1 N -0.1494(2) 0.1870(2) 0.1596(2) 0.0123(4) Uani 1 1 d . . . . .
N2 N -0.2981(2) 0.1972(2) 0.0614(2) 0.0149(4) Uani 1 1 d . . . . .
N3 N -0.2527(2) 0.2960(2) 0.3216(2) 0.0147(4) Uani 1 1 d . . . . .
N4 N 0.8685(2) 0.6817(2) 0.2017(2) 0.0120(4) Uani 1 1 d . . . . .
N5 N 0.9481(2) 0.8511(2) 0.2707(2) 0.0207(5) Uani 1 1 d . . . . .
N6 N 1.1478(2) 0.7462(2) 0.3568(2) 0.0152(4) Uani 1 1 d . . . . .
C1 C -0.3524(3) 0.2650(3) 0.1659(3) 0.0148(5) Uani 1 1 d . . . . .
H1 H -0.4516 0.2900 0.1358 0.018 Uiso 1 1 calc R . . . .
C2 C -0.1262(3) 0.2439(3) 0.3111(3) 0.0153(5) Uani 1 1 d . . . . .
H2 H -0.0352 0.2469 0.3973 0.018 Uiso 1 1 calc R . . . .
C3 C -0.0641(3) 0.0988(3) 0.0838(3) 0.0118(5) Uani 1 1 d . . . . .
C4 C 0.1201(3) 0.1582(3) 0.1411(3) 0.0118(5) Uani 1 1 d . . . . .
C5 C 0.1781(3) 0.0536(3) 0.0525(3) 0.0128(5) Uani 1 1 d . . . . .
H5 H 0.2998 0.0881 0.0868 0.015 Uiso 1 1 calc R . . . .
C6 C 0.2614(3) 0.3278(3) 0.2810(3) 0.0116(5) Uani 1 1 d . . . . .
C7 C 1.1149(3) 0.8830(3) 0.3607(3) 0.0200(5) Uani 1 1 d . . . . .
H7 H 1.2041 0.9907 0.4227 0.024 Uiso 1 1 calc R . . . .
C8 C 0.9882(3) 0.6227(3) 0.2542(3) 0.0153(5) Uani 1 1 d . . . . .
H8 H 0.9633 0.5104 0.2232 0.018 Uiso 1 1 calc R . . . .
C9 C 0.6798(3) 0.5906(3) 0.1009(3) 0.0126(5) Uani 1 1 d . . . . .
C10 C 0.5645(3) 0.6052(3) 0.1680(3) 0.0121(5) Uani 1 1 d . . . . .
C11 C 0.3826(3) 0.5126(3) 0.0627(3) 0.0127(5) Uani 1 1 d . . . . .
H11 H 0.3020 0.5205 0.1032 0.015 Uiso 1 1 calc R . . . .
C12 C 0.6261(3) 0.7011(3) 0.3491(3) 0.0132(5) Uani 1 1 d . . . . .
H5A H 0.501(3) 1.062(2) 0.656(3) 0.026(7) Uiso 1 1 d D . . . .
H5B H 0.554(4) 1.031(3) 0.7863(13) 0.055(11) 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 Mn1 O5 168.94(6) . . ?
O1 Mn1 N3 96.50(6) . 2_566 ?
O1 Mn1 N6 82.37(6) . 1_455 ?
O2 Mn1 O1 97.17(6) 2_666 . ?
O2 Mn1 O5 93.54(6) 2_666 . ?
O2 Mn1 N3 86.25(6) 2_666 2_566 ?
O2 Mn1 N6 174.27(6) 2_666 1_455 ?
O3 Mn1 O1 94.75(6) . . ?
O3 Mn1 O2 95.79(6) . 2_666 ?
O3 Mn1 O5 86.86(6) . . ?
O3 Mn1 N3 168.23(6) . 2_566 ?
O3 Mn1 N6 89.94(6) . 1_455 ?
N3 Mn1 O5 81.44(7) 2_566 . ?
N3 Mn1 N6 88.13(7) 2_566 1_455 ?
N6 Mn1 O5 86.70(6) 1_455 . ?
C6 O1 Mn1 127.70(13) . . ?
C6 O2 Mn1 145.23(14) . 2_666 ?
C12 O3 Mn1 130.28(13) . . ?
Mn1 O5 H5A 126.6(16) . . ?
Mn1 O5 H5B 125.3(18) . . ?
H5A O5 H5B 107.3(15) . . ?
N2 N1 C3 118.32(17) . . ?
C2 N1 N2 110.36(17) . . ?
C2 N1 C3 130.53(18) . . ?
C1 N2 N1 101.78(17) . . ?
C1 N3 Mn1 120.54(14) . 2_566 ?
C2 N3 Mn1 129.15(15) . 2_566 ?
C2 N3 C1 102.78(19) . . ?
N5 N4 C9 122.07(16) . . ?
C8 N4 N5 109.99(17) . . ?
C8 N4 C9 127.68(18) . . ?
C7 N5 N4 102.17(17) . . ?
C7 N6 Mn1 135.28(15) . 1_655 ?
C8 N6 Mn1 121.19(15) . 1_655 ?
C8 N6 C7 102.21(18) . . ?
N2 C1 N3 115.14(19) . . ?
N2 C1 H1 122.4 . . ?
N3 C1 H1 122.4 . . ?
N1 C2 N3 109.92(18) . . ?
N1 C2 H2 125.0 . . ?
N3 C2 H2 125.0 . . ?
C4 C3 N1 123.94(19) . . ?
C5 C3 N1 114.89(18) 2 . ?
C5 C3 C4 121.2(2) 2 . ?
C3 C4 C6 127.46(19) . . ?
C5 C4 C3 115.6(2) . . ?
C5 C4 C6 116.84(18) . . ?
C3 C5 C4 123.3(2) 2 . ?
C3 C5 H5 118.4 2 . ?
C4 C5 H5 118.4 . . ?
O1 C6 O2 125.7(2) . . ?
O1 C6 C4 117.86(18) . . ?
O2 C6 C4 116.12(18) . . ?
N5 C7 N6 115.1(2) . . ?
N5 C7 H7 122.5 . . ?
N6 C7 H7 122.5 . . ?
N4 C8 H8 124.7 . . ?
N6 C8 N4 110.55(19) . . ?
N6 C8 H8 124.7 . . ?
C10 C9 N4 120.5(2) . . ?
C11 C9 N4 117.79(19) 2_665 . ?
C11 C9 C10 121.70(19) 2_665 . ?
C9 C10 C11 117.3(2) . . ?
C9 C10 C12 123.86(19) . . ?
C11 C10 C12 118.5(2) . . ?
C9 C11 C10 121.0(2) 2_665 . ?
C9 C11 H11 119.5 2_665 . ?
C10 C11 H11 119.5 . . ?
O3 C12 C10 114.23(18) . . ?
O4 C12 O3 126.3(2) . . ?
O4 C12 C10 119.45(19) . . ?
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 2.1810(15) . ?
Mn1 O2 2.1458(14) 2_666 ?
Mn1 O3 2.1148(15) . ?
Mn1 O5 2.2996(16) . ?
Mn1 N3 2.2869(19) 2_566 ?
Mn1 N6 2.2922(18) 1_455 ?
O1 C6 1.254(3) . ?
O2 Mn1 2.1457(14) 2_666 ?
O2 C6 1.258(2) . ?
O3 C12 1.288(3) . ?
O4 C12 1.223(3) . ?
O5 H5A 0.845(10) . ?
O5 H5B 0.849(10) . ?
N1 N2 1.377(2) . ?
N1 C2 1.326(3) . ?
N1 C3 1.434(3) . ?
N2 C1 1.314(3) . ?
N3 Mn1 2.2869(19) 2_566 ?
N3 C1 1.363(3) . ?
N3 C2 1.333(3) . ?
N4 N5 1.362(3) . ?
N4 C8 1.331(3) . ?
N4 C9 1.432(3) . ?
N5 C7 1.314(3) . ?
N6 Mn1 2.2923(18) 1_655 ?
N6 C7 1.366(3) . ?
N6 C8 1.324(3) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.397(3) . ?
C3 C5 1.380(3) 2 ?
C4 C5 1.391(3) . ?
C4 C6 1.522(3) . ?
C5 C3 1.380(3) 2 ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.395(3) . ?
C9 C11 1.380(3) 2_665 ?
C10 C11 1.394(3) . ?
C10 C12 1.514(3) . ?
C11 C9 1.380(3) 2_665 ?
C11 H11 0.9300 . ?
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 O1 C6 O2 -3.0(3) . . . . ?
Mn1 O1 C6 C4 -176.64(13) . . . . ?
Mn1 O2 C6 O1 103.9(3) 2_666 . . . ?
Mn1 O2 C6 C4 -82.3(3) 2_666 . . . ?
Mn1 O3 C12 O4 -60.4(3) . . . . ?
Mn1 O3 C12 C10 118.50(18) . . . . ?
Mn1 N3 C1 N2 -151.77(15) 2_566 . . . ?
Mn1 N3 C2 N1 149.32(15) 2_566 . . . ?
Mn1 N6 C7 N5 -165.37(17) 1_655 . . . ?
Mn1 N6 C8 N4 168.39(14) 1_655 . . . ?
N1 N2 C1 N3 -1.2(2) . . . . ?
N1 C3 C4 C5 179.1(2) . . . . ?
N1 C3 C4 C6 -5.5(3) . . . . ?
N2 N1 C2 N3 -1.1(2) . . . . ?
N2 N1 C3 C4 134.7(2) . . . . ?
N2 N1 C3 C5 -45.9(3) . . . 2 ?
N4 N5 C7 N6 -1.1(3) . . . . ?
N4 C9 C10 C11 -179.87(18) . . . . ?
N4 C9 C10 C12 -6.2(3) . . . . ?
N5 N4 C8 N6 -0.2(3) . . . . ?
N5 N4 C9 C10 -68.0(3) . . . . ?
N5 N4 C9 C11 112.8(2) . . . 2_665 ?
C1 N3 C2 N1 0.4(2) . . . . ?
C2 N1 N2 C1 1.4(2) . . . . ?
C2 N1 C3 C4 -56.5(3) . . . . ?
C2 N1 C3 C5 122.9(2) . . . 2 ?
C2 N3 C1 N2 0.6(3) . . . . ?
C3 N1 N2 C1 172.30(18) . . . . ?
C3 N1 C2 N3 -170.6(2) . . . . ?
C3 C4 C5 C3 0.3(4) . . . 2 ?
C3 C4 C6 O1 -19.7(3) . . . . ?
C3 C4 C6 O2 166.1(2) . . . . ?
C5 C3 C4 C5 -0.3(3) 2 . . . ?
C5 C3 C4 C6 175.1(2) 2 . . . ?
C5 C4 C6 O1 155.7(2) . . . . ?
C5 C4 C6 O2 -18.6(3) . . . . ?
C6 C4 C5 C3 -175.6(2) . . . 2 ?
C7 N6 C8 N4 -0.4(3) . . . . ?
C8 N4 N5 C7 0.8(3) . . . . ?
C8 N4 C9 C10 105.5(3) . . . . ?
C8 N4 C9 C11 -73.7(3) . . . 2_665 ?
C8 N6 C7 N5 0.9(3) . . . . ?
C9 N4 N5 C7 175.3(2) . . . . ?
C9 N4 C8 N6 -174.3(2) . . . . ?
C9 C10 C11 C9 0.7(3) . . . 2_665 ?
C9 C10 C12 O3 154.0(2) . . . . ?
C9 C10 C12 O4 -27.0(3) . . . . ?
C11 C9 C10 C11 -0.7(3) 2_665 . . . ?
C11 C9 C10 C12 173.0(2) 2_665 . . . ?
C11 C10 C12 O3 -32.4(3) . . . . ?
C11 C10 C12 O4 146.6(2) . . . . ?
C12 C10 C11 C9 -173.31(19) . . . 2_665 ?
