#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:41:51 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/53/7045363.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_7045363
loop_
_publ_author_name
'Wu, Zhao-Feng'
'Tan, Bin'
'Ma, Wen'
'Xiong, Wei-Wei'
'Xie, Zai-Lai'
'Huang, Xiao-Ying'
_publ_section_title
;
 Mg²⁺ incorporated Co-based MOF precursors for hierarchical
 CNT-containing porous carbons with ORR activity.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2810
_journal_page_last               2819
_journal_paper_doi               10.1039/c7dt04354f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C77 H96 Co2 Mg N6 O25'
_chemical_formula_weight         1647.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-11-06 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.0566(7)
_cell_length_b                   22.3986(6)
_cell_length_c                   13.8669(4)
_cell_measurement_reflns_used    11676
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.3350
_cell_measurement_theta_min      3.8180
_cell_volume                     8093.2(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29346
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.354
_diffrn_reflns_theta_min         3.451
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         9698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0700P)²+7.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7648
_reflns_number_total             9698
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04354f2.cif
_cod_data_source_block           x_sq_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7045362--7045363.cif.'
_cod_database_code               7045363
_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+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'
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
Co1 Co 0.09392(2) 0.41065(2) 0.27299(2) 0.02227(9) Uani 1 1 d . . .
Mg1 Mg 0.09439(3) 0.250000 0.250000 0.01544(17) Uani 1 2 d S T P
O1 O 0.15844(5) 0.39074(6) 0.20498(12) 0.0317(3) Uani 1 1 d . . .
O2 O 0.15021(6) 0.29287(7) 0.17554(11) 0.0331(3) Uani 1 1 d . . .
O3 O 0.53048(6) 0.38969(7) -0.20443(17) 0.0542(5) Uani 1 1 d . . .
O4 O 0.53862(6) 0.29223(7) -0.17352(11) 0.0344(4) Uani 1 1 d . . .
O5 O 0.09907(8) 0.49750(8) 0.24851(14) 0.0510(5) Uani 1 1 d . . .
O6 O 0.02754(11) 0.50172(10) 0.3259(2) 0.0867(8) Uani 1 1 d . . .
O7 O 0.10745(7) 0.40427(6) 0.41831(11) 0.0373(4) Uani 1 1 d . . .
O8 O 0.09317(5) 0.31858(6) 0.34988(9) 0.0230(3) Uani 1 1 d . . .
C1 C 0.17303(8) 0.34149(9) 0.16980(15) 0.0287(4) Uani 1 1 d . . .
C2 C 0.22289(8) 0.34193(10) 0.11563(17) 0.0335(5) Uani 1 1 d . . .
C3 C 0.24822(9) 0.39527(10) 0.0958(2) 0.0440(6) Uani 1 1 d . . .
H3A H 0.233889 0.431295 0.115495 0.053 Uiso 1 1 calc R U .
C4 C 0.29465(9) 0.39507(11) 0.0471(2) 0.0502(7) Uani 1 1 d . . .
H4A H 0.311057 0.431053 0.034055 0.060 Uiso 1 1 calc R U .
C5 C 0.31691(9) 0.34215(11) 0.0175(2) 0.0447(6) Uani 1 1 d . . .
C6 C 0.29101(10) 0.28899(11) 0.0363(2) 0.0551(8) Uani 1 1 d . . .
H6A H 0.305329 0.252929 0.016707 0.066 Uiso 1 1 calc R U .
C7 C 0.24430(10) 0.28914(11) 0.0836(2) 0.0480(7) Uani 1 1 d . . .
H7A H 0.227116 0.253317 0.093880 0.058 Uiso 1 1 calc R U .
C8 C 0.36788(9) 0.34137(11) -0.0316(2) 0.0464(7) Uani 1 1 d . . .
C9 C 0.38316(12) 0.38858(14) -0.0891(4) 0.0901(16) Uani 1 1 d . . .
H9A H 0.361396 0.421103 -0.097211 0.108 Uiso 1 1 calc R U .
C10 C 0.43036(12) 0.38812(14) -0.1349(3) 0.0880(15) Uani 1 1 d . . .
H10A H 0.439756 0.419804 -0.174496 0.106 Uiso 1 1 calc R U .
C11 C 0.46366(9) 0.34052(10) -0.1219(2) 0.0421(6) Uani 1 1 d . . .
C12 C 0.44817(10) 0.29346(11) -0.0680(2) 0.0543(8) Uani 1 1 d . . .
H12A H 0.469586 0.260477 -0.061662 0.065 Uiso 1 1 calc R U .
C13 C 0.40087(10) 0.29366(12) -0.0222(3) 0.0596(9) Uani 1 1 d . . .
H13A H 0.391293 0.261134 0.015424 0.071 Uiso 1 1 calc R U .
C14 C 0.51543(8) 0.34029(10) -0.17051(18) 0.0336(5) Uani 1 1 d . . .
C15 C 0.06367(12) 0.52577(12) 0.2830(2) 0.0540(7) Uani 1 1 d . . .
C16 C 0.06417(12) 0.59319(12) 0.2725(2) 0.0519(7) Uani 1 1 d . . .
C17 C 0.02211(14) 0.62626(14) 0.2980(3) 0.0757(11) Uani 1 1 d . . .
H17A H -0.006914 0.607319 0.322210 0.091 Uiso 1 1 calc R U .
C18 C 0.02253(14) 0.68736(14) 0.2878(3) 0.0750(11) Uani 1 1 d . . .
H18A H -0.006673 0.709421 0.302560 0.090 Uiso 1 1 calc R U .
C19 C 0.06783(14) 0.71698(11) 0.2546(2) 0.0577(8) Uani 1 1 d . . .
C20 C 0.10849(14) 0.68299(14) 0.2319(3) 0.0639(9) Uani 1 1 d . . .
H20A H 0.138377 0.701394 0.210469 0.077 Uiso 1 1 calc R U .
C21 C 0.10730(13) 0.62031(13) 0.2397(3) 0.0582(8) Uani 1 1 d . . .
H21A H 0.135814 0.597737 0.222420 0.070 Uiso 1 1 calc R U .
C22 C 0.10297(8) 0.34818(9) 0.42410(14) 0.0247(4) Uani 1 1 d . . .
C23 C 0.10809(9) 0.31852(9) 0.52001(14) 0.0282(4) Uani 1 1 d . . .
C24 C 0.12275(11) 0.35150(10) 0.60074(16) 0.0416(6) Uani 1 1 d . . .
H24A H 0.130366 0.391875 0.594414 0.050 Uiso 1 1 calc R U .
C25 C 0.12600(12) 0.32443(10) 0.69018(16) 0.0438(6) Uani 1 1 d . . .
H25A H 0.136307 0.346677 0.743390 0.053 Uiso 1 1 calc R U .
C26 C 0.11403(10) 0.26429(10) 0.70144(15) 0.0354(5) Uani 1 1 d . . .
C27 C 0.10039(10) 0.23150(10) 0.61986(15) 0.0363(5) Uani 1 1 d . . .
H27A H 0.092904 0.191080 0.625898 0.044 Uiso 1 1 calc R U .
C28 C 0.09784(9) 0.25833(10) 0.52995(15) 0.0326(5) Uani 1 1 d . . .
H28A H 0.089202 0.235718 0.476088 0.039 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 0.0033 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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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
O3 Co1 O1 115.50(9) 6 .
O3 Co1 O5 102.06(8) 6 .
O1 Co1 O5 94.70(8) . .
O3 Co1 O7 127.15(9) 6 .
O1 Co1 O7 107.85(7) . .
O5 Co1 O7 103.03(7) . .
O3 Co1 O8 90.17(6) 6 .
O1 Co1 O8 91.48(5) . .
O5 Co1 O8 162.25(7) . .
O7 Co1 O8 59.22(5) . .
O2 Mg1 O2 88.23(10) 3 .
O2 Mg1 O4 91.54(7) 3 8_566
O2 Mg1 O4 179.13(6) . 8_566
O2 Mg1 O4 179.13(6) 3 6
O2 Mg1 O4 91.53(7) . 6
O4 Mg1 O4 88.71(10) 8_566 6
O2 Mg1 O8 91.25(6) 3 .
O2 Mg1 O8 90.02(6) . .
O4 Mg1 O8 89.15(6) 8_566 .
O4 Mg1 O8 89.59(6) 6 .
O2 Mg1 O8 90.02(6) 3 3
O2 Mg1 O8 91.25(6) . 3
O4 Mg1 O8 89.58(6) 8_566 3
O4 Mg1 O8 89.15(6) 6 3
O8 Mg1 O8 178.23(8) . 3
C1 O1 Co1 129.48(13) . .
C1 O2 Mg1 142.30(14) . .
C14 O3 Co1 130.56(14) . 6_655
C14 O4 Mg1 140.62(15) . 6_655
C15 O5 Co1 113.11(19) . .
C22 O7 Co1 96.65(12) . .
C22 O8 Mg1 160.31(14) . .
C22 O8 Co1 84.57(11) . .
Mg1 O8 Co1 110.61(6) . .
O2 C1 O1 126.55(18) . .
O2 C1 C2 116.86(19) . .
O1 C1 C2 116.58(18) . .
C7 C2 C3 118.7(2) . .
C7 C2 C1 120.35(19) . .
C3 C2 C1 121.0(2) . .
C4 C3 C2 120.5(2) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C5 C4 C3 120.9(2) . .
C5 C4 H4A 119.5 . .
C3 C4 H4A 119.5 . .
C4 C5 C6 118.3(2) . .
C4 C5 C8 121.3(2) . .
C6 C5 C8 120.4(2) . .
C7 C6 C5 120.8(2) . .
C7 C6 H6A 119.6 . .
C5 C6 H6A 119.6 . .
C2 C7 C6 120.7(2) . .
C2 C7 H7A 119.6 . .
C6 C7 H7A 119.6 . .
C13 C8 C9 117.9(2) . .
C13 C8 C5 121.4(2) . .
C9 C8 C5 120.7(2) . .
C8 C9 C10 121.0(3) . .
C8 C9 H9A 119.5 . .
C10 C9 H9A 119.5 . .
C9 C10 C11 120.1(3) . .
C9 C10 H10A 119.9 . .
C11 C10 H10A 119.9 . .
C12 C11 C10 119.0(2) . .
C12 C11 C14 120.7(2) . .
C10 C11 C14 120.3(2) . .
C11 C12 C13 121.0(2) . .
C11 C12 H12A 119.5 . .
C13 C12 H12A 119.5 . .
C8 C13 C12 120.9(2) . .
C8 C13 H13A 119.5 . .
C12 C13 H13A 119.5 . .
O4 C14 O3 126.75(19) . .
O4 C14 C11 117.10(19) . .
O3 C14 C11 116.15(18) . .
O5 C15 O6 122.6(3) . .
O5 C15 C16 118.3(3) . .
O6 C15 C16 119.1(3) . .
C21 C16 C17 120.5(3) . .
C21 C16 C15 119.0(3) . .
C17 C16 C15 120.5(3) . .
C16 C17 C18 120.4(3) . .
C16 C17 H17A 119.8 . .
C18 C17 H17A 119.8 . .
C17 C18 C19 120.1(3) . .
C17 C18 H18A 120.0 . .
C19 C18 H18A 120.0 . .
C20 C19 C18 117.6(3) . .
C20 C19 C19 123.0(2) . 3_565
C18 C19 C19 119.3(2) . 3_565
C19 C20 C21 122.0(3) . .
C19 C20 H20A 119.0 . .
C21 C20 H20A 119.0 . .
C16 C21 C20 119.4(3) . .
C16 C21 H21A 120.3 . .
C20 C21 H21A 120.3 . .
O8 C22 O7 119.56(18) . .
O8 C22 C23 121.03(18) . .
O7 C22 C23 119.39(17) . .
C28 C23 C24 119.33(19) . .
C28 C23 C22 120.40(18) . .
C24 C23 C22 120.26(19) . .
C25 C24 C23 120.3(2) . .
C25 C24 H24A 119.9 . .
C23 C24 H24A 119.9 . .
C24 C25 C26 120.8(2) . .
C24 C25 H25A 119.6 . .
C26 C25 H25A 119.6 . .
C25 C26 C27 118.4(2) . .
C25 C26 C26 121.1(2) . 3_556
C27 C26 C26 120.4(2) . 3_556
C28 C27 C26 120.9(2) . .
C28 C27 H27A 119.5 . .
C26 C27 H27A 119.5 . .
C23 C28 C27 120.25(19) . .
C23 C28 H28A 119.9 . .
C27 C28 H28A 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 1.9637(16) 6
Co1 O1 1.9787(14) .
Co1 O5 1.9793(18) .
Co1 O7 2.0506(15) .
Co1 O8 2.3216(14) .
Mg1 O2 2.0257(15) 3
Mg1 O2 2.0258(15) .
Mg1 O4 2.0325(15) 8_566
Mg1 O4 2.0325(15) 6
Mg1 O8 2.0686(13) .
Mg1 O8 2.0686(13) 3
O1 C1 1.265(3) .
O2 C1 1.243(2) .
O3 C14 1.265(3) .
O4 C14 1.235(2) .
O5 C15 1.217(4) .
O6 C15 1.237(4) .
O7 C22 1.264(2) .
O8 C22 1.251(2) .
C1 C2 1.501(3) .
C2 C7 1.381(3) .
C2 C3 1.392(3) .
C3 C4 1.386(3) .
C3 H3A 0.9300 .
C4 C5 1.382(3) .
C4 H4A 0.9300 .
C5 C6 1.393(3) .
C5 C8 1.493(3) .
C6 C7 1.383(3) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C13 1.378(3) .
C8 C9 1.383(4) .
C9 C10 1.384(4) .
C9 H9A 0.9300 .
C10 C11 1.387(3) .
C10 H10A 0.9300 .
C11 C12 1.353(3) .
C11 C14 1.508(3) .
C12 C13 1.387(3) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C15 C16 1.517(4) .
C16 C21 1.356(4) .
C16 C17 1.369(4) .
C17 C18 1.376(4) .
C17 H17A 0.9300 .
C18 C19 1.430(5) .
C18 H18A 0.9300 .
C19 C20 1.342(5) .
C19 C19 1.485(5) 3_565
C20 C21 1.408(4) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C23 1.493(3) .
C23 C28 1.381(3) .
C23 C24 1.395(3) .
C24 C25 1.383(3) .
C24 H24A 0.9300 .
C25 C26 1.391(3) .
C25 H25A 0.9300 .
C26 C27 1.395(3) .
C26 C26 1.491(4) 3_556
C27 C28 1.386(3) .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
