#------------------------------------------------------------------------------
#$Date: 2024-09-06 11:51:15 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294649 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/25/1572517.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_1572517
loop_
_publ_author_name
'Xiao, Caihong'
'Du, Shaowu'
_publ_section_title
;
 First Examples of Metal-Organic Frameworks with Pore-Encapsulated
 [Co(CO)4]− Anions: Facile Synthesis, Crystal Structures and
 Stability Studies
;
_journal_issue                   8
_journal_name_full               Crystals
_journal_page_first              731
_journal_paper_doi               10.3390/cryst14080731
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C21 H21 Co0.5 N6, C4 Co O4'
_chemical_formula_sum            'C25 H21 Co1.5 N6 O4'
_chemical_formula_weight         557.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2024-03-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.642(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.741(12)
_cell_length_b                   12.626(6)
_cell_length_c                   19.300(10)
_cell_measurement_reflns_used    5333
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.66
_cell_volume                     5482(5)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'S'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20683
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         2.664
_exptl_absorpt_coefficient_mu    0.958
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       prism
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_gt           0.0439
_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)+(0.0744P)²+2.5050P] where P=(Fo²+2Fc²)/3'
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4548
_reflns_number_total             6267
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            CIFs.txt
_cod_data_source_block           compound1
_cod_original_formula_sum        'C25 H21 Co1.50 N6 O4'
_cod_database_code               1572517
_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.
;
_refine_ls_r_factor_ref          0.0620
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.250000 0.250000 0.000000 0.04186(13) Uani 1 2 d S . P . .
Co2 Co 0.58176(2) 0.25193(3) 0.07678(2) 0.06710(14) Uani 1 1 d . . . . .
O1 O 0.55419(19) 0.1477(3) 0.1958(2) 0.1676(14) Uani 1 1 d . . . . .
O2 O 0.48689(16) 0.2235(3) -0.05945(18) 0.1550(14) Uani 1 1 d . . . . .
O3 O 0.68876(13) 0.1556(3) 0.06462(18) 0.1494(13) Uani 1 1 d . . . . .
O4 O 0.60991(12) 0.4733(2) 0.11333(15) 0.1113(8) Uani 1 1 d . . . . .
N1 N 0.32533(7) 0.14446(14) 0.02625(9) 0.0498(4) Uani 1 1 d . . . . .
N2 N 0.39816(8) 0.04162(15) 0.08980(11) 0.0598(5) Uani 1 1 d . . . . .
N3 N 0.25141(8) 0.24319(13) 0.11234(10) 0.0504(4) Uani 1 1 d . . . . .
N4 N 0.23046(9) 0.19689(17) 0.21113(10) 0.0621(5) Uani 1 1 d . . . . .
N5 N 0.31130(7) 0.38206(13) 0.02626(9) 0.0481(4) Uani 1 1 d . . . . .
N6 N 0.39427(8) 0.47390(14) 0.06228(10) 0.0521(4) Uani 1 1 d . . . . .
C1 C 0.35239(10) 0.1029(2) 0.09083(14) 0.0600(6) Uani 1 1 d . . . . .
C2 C 0.35626(12) 0.1074(2) -0.01716(16) 0.0679(6) Uani 1 1 d . . . . .
C3 C 0.40052(13) 0.0443(2) 0.02084(17) 0.0757(7) Uani 1 1 d . . . . .
C4 C 0.21827(11) 0.18298(19) 0.13886(11) 0.0538(5) Uani 1 1 d . . . . .
C5 C 0.28680(11) 0.2985(3) 0.17115(13) 0.0685(7) Uani 1 1 d . . . . .
C6 C 0.27441(14) 0.2703(3) 0.23184(15) 0.0791(8) Uani 1 1 d . . . . .
C7 C 0.43441(11) -0.0224(3) 0.15156(18) 0.0739(7) Uani 1 1 d . . . . .
C8 C 0.39942(10) -0.1070(2) 0.17397(13) 0.0600(6) Uani 1 1 d . . . . .
C9 C 0.41372(15) -0.1375(4) 0.24539(18) 0.1110(14) Uani 1 1 d . . . . .
C10 C 0.11671(16) 0.2842(4) 0.23273(18) 0.1123(14) Uani 1 1 d . . . . .
C11 C 0.16344(11) 0.2344(2) 0.28143(12) 0.0602(6) Uani 1 1 d . . . . .
C12 C 0.17888(17) 0.2655(2) 0.35294(15) 0.0800(9) Uani 1 1 d . . . . .
C13 C 0.35207(15) -0.1559(2) 0.12556(15) 0.0851(9) Uani 1 1 d . . . . .
C14 C 0.19838(15) 0.1509(2) 0.25766(15) 0.0707(7) Uani 1 1 d . . . . .
C15 C 0.36974(10) 0.37817(18) 0.04640(12) 0.0515(5) Uani 1 1 d . . . . .
C16 C 0.29858(12) 0.4867(2) 0.02938(16) 0.0689(7) Uani 1 1 d . . . . .
C17 C 0.34903(12) 0.5434(2) 0.05158(18) 0.0763(8) Uani 1 1 d . . . . .
C18 C 0.45811(10) 0.4968(2) 0.09115(13) 0.0612(6) Uani 1 1 d . . . . .
C19 C 0.47999(9) 0.49895(18) 0.17360(12) 0.0539(5) Uani 1 1 d . . . . .
C20 C 0.49052(19) 0.5902(2) 0.21248(16) 0.1027(13) Uani 1 1 d . . . . .
C21 C 0.48982(18) 0.4070(2) 0.21224(17) 0.0960(11) Uani 1 1 d . . . . .
C22 C 0.56427(18) 0.1886(3) 0.1479(2) 0.1031(10) Uani 1 1 d . . . . .
C23 C 0.52391(17) 0.2360(3) -0.0048(2) 0.0932(10) Uani 1 1 d . . . . .
C24 C 0.64563(15) 0.1938(3) 0.06855(18) 0.0954(10) Uani 1 1 d . . . . .
C25 C 0.59833(13) 0.3861(3) 0.09927(16) 0.0771(7) Uani 1 1 d . . . . .
H1 H 0.3420(12) 0.113(2) 0.1350(16) 0.077(8) Uiso 1 1 d . . . . .
H2 H 0.3438(12) 0.124(2) -0.0669(16) 0.076(8) Uiso 1 1 d . . . . .
H3 H 0.4287(15) 0.003(3) 0.0062(18) 0.105(10) Uiso 1 1 d . . . . .
H4 H 0.1884(12) 0.137(2) 0.1132(15) 0.070(7) Uiso 1 1 d . . . . .
H5 H 0.3151(12) 0.347(2) 0.1654(14) 0.070(7) Uiso 1 1 d . . . . .
H6 H 0.2881(14) 0.292(3) 0.280(2) 0.104(10) Uiso 1 1 d . . . . .
H7A H 0.4517(13) 0.026(2) 0.1872(16) 0.079(9) Uiso 1 1 d . . . . .
H7B H 0.4662(15) -0.056(3) 0.1354(18) 0.100(10) Uiso 1 1 d . . . . .
H9 H 0.4476(19) -0.104(3) 0.283(2) 0.137(14) Uiso 1 1 d . . . . .
H10 H 0.106(2) 0.261(3) 0.172(3) 0.152(18) Uiso 1 1 d . . . . .
H12 H 0.2139(19) 0.233(3) 0.393(2) 0.118(13) Uiso 1 1 d . . . . .
H13 H 0.3380(14) -0.135(3) 0.0726(19) 0.105(10) Uiso 1 1 d . . . . .
H14A H 0.2295(13) 0.117(2) 0.2988(17) 0.088(9) Uiso 1 1 d . . . . .
H14B H 0.1720(13) 0.097(2) 0.2271(16) 0.080(8) Uiso 1 1 d . . . . .
H15 H 0.3923(11) 0.319(2) 0.0488(13) 0.063(7) Uiso 1 1 d . . . . .
H16 H 0.2615(14) 0.508(3) 0.0198(17) 0.093(10) Uiso 1 1 d . . . . .
H17 H 0.3556(13) 0.613(3) 0.0638(17) 0.088(9) Uiso 1 1 d . . . . .
H18A H 0.4638(12) 0.562(2) 0.0728(15) 0.074(8) Uiso 1 1 d . . . . .
H18B H 0.4789(10) 0.4383(19) 0.0727(12) 0.054(6) Uiso 1 1 d . . . . .
H20 H 0.4838(17) 0.652(3) 0.187(2) 0.133(13) Uiso 1 1 d . . . . .
H21 H 0.4821(16) 0.343(3) 0.185(2) 0.121(12) Uiso 1 1 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'
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'
Co Co 0.3494 0.9721 '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
N1 Co1 N1 180.0 . 7 ?
N1 Co1 N3 90.35(7) 7 . ?
N1 Co1 N3 89.65(7) 7 7 ?
N1 Co1 N3 89.65(7) . . ?
N1 Co1 N3 90.35(7) . 7 ?
N1 Co1 N5 91.38(8) 7 . ?
N1 Co1 N5 88.62(8) 7 7 ?
N1 Co1 N5 91.38(8) . 7 ?
N1 Co1 N5 88.62(8) . . ?
N3 Co1 N3 180.0 . 7 ?
N3 Co1 N5 89.88(7) 7 . ?
N3 Co1 N5 90.12(7) . . ?
N3 Co1 N5 89.88(7) . 7 ?
N3 Co1 N5 90.12(7) 7 7 ?
N5 Co1 N5 180.0 . 7 ?
C22 Co2 C25 109.66(16) . . ?
C23 Co2 C22 109.91(18) . . ?
C23 Co2 C25 112.57(14) . . ?
C24 Co2 C22 108.17(19) . . ?
C24 Co2 C23 109.19(18) . . ?
C24 Co2 C25 107.21(16) . . ?
C1 N1 Co1 125.89(15) . . ?
C1 N1 C2 104.5(2) . . ?
C2 N1 Co1 129.62(16) . . ?
C1 N2 C3 106.8(2) . . ?
C1 N2 C7 125.0(2) . . ?
C3 N2 C7 128.0(2) . . ?
C4 N3 Co1 126.65(15) . . ?
C4 N3 C5 105.0(2) . . ?
C5 N3 Co1 128.39(17) . . ?
C4 N4 C6 106.6(2) . . ?
C4 N4 C14 127.0(2) . . ?
C6 N4 C14 126.1(2) . . ?
C15 N5 Co1 127.35(15) . . ?
C15 N5 C16 104.53(18) . . ?
C16 N5 Co1 128.04(15) . . ?
C15 N6 C17 106.61(19) . . ?
C15 N6 C18 126.0(2) . . ?
C17 N6 C18 127.2(2) . . ?
N1 C1 N2 111.7(2) . . ?
N1 C1 H1 126.5(16) . . ?
N2 C1 H1 121.8(16) . . ?
N1 C2 H2 120.1(17) . . ?
C3 C2 N1 110.6(2) . . ?
C3 C2 H2 129.2(17) . . ?
N2 C3 H3 122(2) . . ?
C2 C3 N2 106.4(2) . . ?
C2 C3 H3 131(2) . . ?
N3 C4 N4 111.9(2) . . ?
N3 C4 H4 127.3(16) . . ?
N4 C4 H4 120.7(16) . . ?
N3 C5 H5 120.4(16) . . ?
C6 C5 N3 109.9(2) . . ?
C6 C5 H5 129.7(16) . . ?
N4 C6 H6 119(2) . . ?
C5 C6 N4 106.6(2) . . ?
C5 C6 H6 134(2) . . ?
N2 C7 C8 113.0(2) . . ?
N2 C7 H7A 104.4(19) . . ?
N2 C7 H7B 106.6(19) . . ?
C8 C7 H7A 114.6(19) . . ?
C8 C7 H7B 109.2(18) . . ?
H7A C7 H7B 109(3) . . ?
C9 C8 C7 120.7(3) . . ?
C13 C8 C7 122.6(2) . . ?
C13 C8 C9 116.8(3) . . ?
C8 C9 C10 122.0(3) . 4_545 ?
C8 C9 H9 120(2) . . ?
C10 C9 H9 118(2) 4_545 . ?
C9 C10 H10 122(2) 4 . ?
C11 C10 C9 121.1(3) . 4 ?
C11 C10 H10 117(2) . . ?
C10 C11 C12 117.5(3) . . ?
C10 C11 C14 121.5(2) . . ?
C12 C11 C14 120.9(2) . . ?
C11 C12 C13 121.0(3) . 4 ?
C11 C12 H12 122(2) . . ?
C13 C12 H12 117(2) 4 . ?
C8 C13 C12 121.6(3) . 4_545 ?
C8 C13 H13 121.1(19) . . ?
C12 C13 H13 117.3(19) 4_545 . ?
N4 C14 C11 110.7(2) . . ?
N4 C14 H14A 105.1(17) . . ?
N4 C14 H14B 105.2(16) . . ?
C11 C14 H14A 113.8(17) . . ?
C11 C14 H14B 111.2(17) . . ?
H14A C14 H14B 110(2) . . ?
N5 C15 N6 112.0(2) . . ?
N5 C15 H15 126.2(16) . . ?
N6 C15 H15 121.7(15) . . ?
N5 C16 H16 120(2) . . ?
C17 C16 N5 110.1(2) . . ?
C17 C16 H16 130(2) . . ?
N6 C17 H17 121.7(19) . . ?
C16 C17 N6 106.7(2) . . ?
C16 C17 H17 131.2(19) . . ?
N6 C18 C19 111.72(18) . . ?
N6 C18 H18A 106.9(17) . . ?
N6 C18 H18B 106.4(13) . . ?
C19 C18 H18A 110.0(17) . . ?
C19 C18 H18B 110.0(13) . . ?
H18A C18 H18B 112(2) . . ?
C20 C19 C18 122.7(2) . . ?
C20 C19 C21 117.0(2) . . ?
C21 C19 C18 120.3(2) . . ?
C19 C20 C20 121.68(16) . 2_655 ?
C19 C20 H20 117(3) . . ?
C20 C20 H20 121(3) 2_655 . ?
C19 C21 C21 121.32(16) . 2_655 ?
C19 C21 H21 117(2) . . ?
C21 C21 H21 122(2) 2_655 . ?
O1 C22 Co2 178.3(4) . . ?
O2 C23 Co2 177.8(4) . . ?
O3 C24 Co2 178.6(3) . . ?
O4 C25 Co2 178.8(3) . . ?
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
Co1 N1 2.1567(18) . ?
Co1 N1 2.1568(18) 7 ?
Co1 N3 2.160(2) . ?
Co1 N3 2.160(2) 7 ?
Co1 N5 2.1640(18) . ?
Co1 N5 2.1641(18) 7 ?
Co2 C22 1.750(4) . ?
Co2 C23 1.738(4) . ?
Co2 C24 1.737(4) . ?
Co2 C25 1.762(3) . ?
O1 C22 1.148(4) . ?
O2 C23 1.148(4) . ?
O3 C24 1.157(4) . ?
O4 C25 1.146(3) . ?
N1 C1 1.315(3) . ?
N1 C2 1.362(3) . ?
N2 C1 1.339(3) . ?
N2 C3 1.350(3) . ?
N2 C7 1.469(3) . ?
N3 C4 1.310(3) . ?
N3 C5 1.368(3) . ?
N4 C4 1.342(3) . ?
N4 C6 1.357(4) . ?
N4 C14 1.470(3) . ?
N5 C15 1.317(3) . ?
N5 C16 1.361(3) . ?
N6 C15 1.334(3) . ?
N6 C17 1.350(3) . ?
N6 C18 1.467(3) . ?
C1 H1 0.97(3) . ?
C2 C3 1.335(4) . ?
C2 H2 0.93(3) . ?
C3 H3 0.96(3) . ?
C4 H4 0.93(3) . ?
C5 C6 1.344(4) . ?
C5 H5 0.94(3) . ?
C6 H6 0.92(4) . ?
C7 C8 1.499(4) . ?
C7 H7A 0.91(3) . ?
C7 H7B 1.00(3) . ?
C8 C9 1.365(4) . ?
C8 C13 1.359(4) . ?
C9 C10 1.369(5) 4_545 ?
C9 H9 0.99(4) . ?
C10 C11 1.357(4) . ?
C10 H10 1.15(5) . ?
C11 C12 1.367(3) . ?
C11 C14 1.502(4) . ?
C12 C13 1.376(4) 4 ?
C12 H12 1.02(4) . ?
C13 H13 1.00(3) . ?
C14 H14A 1.00(3) . ?
C14 H14B 0.98(3) . ?
C15 H15 0.91(3) . ?
C16 C17 1.342(4) . ?
C16 H16 0.88(3) . ?
C17 H17 0.92(3) . ?
C18 C19 1.508(3) . ?
C18 H18A 0.93(3) . ?
C18 H18B 1.01(2) . ?
C19 C20 1.354(4) . ?
C19 C21 1.359(4) . ?
C20 C20 1.373(6) 2_655 ?
C20 H20 0.92(4) . ?
C21 C21 1.381(6) 2_655 ?
C21 H21 0.96(4) . ?
