#------------------------------------------------------------------------------
#$Date: 2019-11-10 01:09:33 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225504 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/53/4515346.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_4515346
loop_
_publ_author_name
'Zhao, Xi'
'Xu, Haitao'
'Wang, XiaoXiao'
'Zheng, Zhizhong'
'Xu, Zhenliang'
'Ge, Jianping'
_publ_section_title
;
 Monodisperse Metal-Organic Framework Nanospheres with Encapsulated
 Core-Shell Nanoparticles
 Pt/Au@Pd@{Co₂(oba)₄(3-bpdh)₂}4H₂O
 for the Highly Selective Conversion of CO₂ to CO.
;
_journal_issue                   17
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              15096
_journal_page_last               15103
_journal_paper_doi               10.1021/acsami.8b03561
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C21 H19 Co N2 O7'
_chemical_formula_weight         470.31
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.853(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.494(18)
_cell_length_b                   10.310(18)
_cell_length_c                   22.35(4)
_cell_measurement_reflns_used    5139
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.19
_cell_volume                     2415(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11666
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.9287
_exptl_absorpt_correction_T_min  0.8958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1109P)²+1.7164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                3646
_reflns_number_total             4264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am8b03561_si_002.cif
_cod_data_source_block           160321c_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4515346
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 1.06852(4) 0.61528(4) 0.011112(18) 0.0355(2) Uani 1 1 d .
C1 C 0.7736(3) 0.5500(4) 0.04229(15) 0.0412(8) Uani 1 1 d .
C2 C 0.6614(3) 0.6085(4) 0.07122(15) 0.0408(8) Uani 1 1 d .
C3 C 0.5470(3) 0.5422(4) 0.07246(16) 0.0482(9) Uani 1 1 d .
H3 H 0.5392 0.4607 0.0548 0.058 Uiso 1 1 calc R
C4 C 0.4442(4) 0.5963(5) 0.09966(17) 0.0566(11) Uani 1 1 d .
H4 H 0.3668 0.5524 0.0997 0.068 Uiso 1 1 calc R
C5 C 0.4574(3) 0.7149(5) 0.12657(16) 0.0530(11) Uani 1 1 d .
C6 C 0.5680(4) 0.7845(5) 0.1253(2) 0.0662(13) Uani 1 1 d .
H6 H 0.5740 0.8664 0.1427 0.079 Uiso 1 1 calc R
C7 C 0.6711(4) 0.7315(4) 0.0976(2) 0.0590(11) Uani 1 1 d .
H7 H 0.7470 0.7777 0.0966 0.071 Uiso 1 1 calc R
C8 C 0.3724(3) 0.8028(5) 0.21319(16) 0.0523(10) Uani 1 1 d .
C9 C 0.3055(4) 0.9091(6) 0.23324(18) 0.0656(13) Uani 1 1 d .
H9 H 0.2492 0.9537 0.2072 0.079 Uiso 1 1 calc R
C10 C 0.3233(4) 0.9479(5) 0.29209(17) 0.0551(11) Uani 1 1 d .
H10 H 0.2793 1.0195 0.3057 0.066 Uiso 1 1 calc R
C11 C 0.4059(3) 0.8811(4) 0.33105(16) 0.0411(8) Uani 1 1 d .
C12 C 0.4697(4) 0.7733(4) 0.30996(16) 0.0483(9) Uani 1 1 d .
H12 H 0.5243 0.7269 0.3361 0.058 Uiso 1 1 calc R
C13 C 0.4538(4) 0.7344(4) 0.25169(17) 0.0554(10) Uani 1 1 d .
H13 H 0.4975 0.6625 0.2382 0.067 Uiso 1 1 calc R
C14 C 0.4305(3) 0.9242(4) 0.39414(15) 0.0391(8) Uani 1 1 d .
C15 C 1.0123(5) 0.8736(5) 0.0642(3) 0.0832(19) Uani 1 1 d .
H15 H 0.9331 0.8363 0.0697 0.100 Uiso 1 1 calc R
C16 C 1.0348(5) 0.9990(6) 0.0832(4) 0.109(3) Uani 1 1 d .
H16 H 0.9715 1.0447 0.1019 0.131 Uiso 1 1 calc R
C17 C 1.1496(5) 1.0563(5) 0.0748(3) 0.0764(15) Uani 1 1 d .
H17 H 1.1649 1.1409 0.0876 0.092 Uiso 1 1 calc R
C18 C 1.2429(4) 0.9879(4) 0.04705(18) 0.0465(9) Uani 1 1 d .
C19 C 1.2137(3) 0.8612(3) 0.02950(16) 0.0377(8) Uani 1 1 d .
H19 H 1.2757 0.8136 0.0108 0.045 Uiso 1 1 calc R
C20 C 1.3692(4) 1.0422(4) 0.03631(19) 0.0521(10) Uani 1 1 d .
C21 C 1.4071(6) 1.1710(6) 0.0644(3) 0.099(2) Uani 1 1 d .
H21A H 1.4924 1.1926 0.0542 0.148 Uiso 1 1 calc R
H21B H 1.4037 1.1649 0.1072 0.148 Uiso 1 1 calc R
H21C H 1.3494 1.2373 0.0497 0.148 Uiso 1 1 calc R
N1 N 1.1018(3) 0.8041(3) 0.03794(14) 0.0425(7) Uani 1 1 d .
N2 N 1.4391(3) 0.9736(4) 0.0037(2) 0.0644(10) Uani 1 1 d .
O1 O 0.8729(2) 0.6176(3) 0.03930(13) 0.0527(7) Uani 1 1 d .
O2 O 0.7634(3) 0.4361(3) 0.02215(12) 0.0523(7) Uani 1 1 d .
O3 O 0.3523(3) 0.7682(4) 0.15422(12) 0.0738(11) Uani 1 1 d .
O4 O 0.4952(3) 0.8485(3) 0.42821(11) 0.0459(6) Uani 1 1 d .
O5 O 0.3877(2) 1.0336(3) 0.40891(11) 0.0477(6) Uani 1 1 d .
O1W O 0.6406(10) 0.2061(16) 0.2219(7) 0.376(10) Uani 1 1 d .
O2W O 0.7493(10) 0.5737(12) 0.3245(7) 0.344(8) Uani 1 1 d .
H1WA H 0.6453 0.1313 0.2408 0.413 Uiso 1 1 d R
H2WA H 0.6915 0.5308 0.3053 0.413 Uiso 1 1 d R
H1WB H 0.5923 0.2253 0.2529 0.413 Uiso 1 1 d R
H2WB H 0.7796 0.6486 0.3323 0.413 Uiso 1 1 d R
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
O4 Co1 O5 163.83(11) 4_675 2_645
O4 Co1 O2 90.61(15) 4_675 3_765
O5 Co1 O2 93.00(14) 2_645 3_765
O4 Co1 N1 98.32(14) 4_675 .
O5 Co1 N1 96.28(15) 2_645 .
O2 Co1 N1 102.50(13) 3_765 .
O4 Co1 O1 86.64(14) 4_675 .
O5 Co1 O1 85.66(13) 2_645 .
O2 Co1 O1 164.40(12) 3_765 .
N1 Co1 O1 93.09(11) . .
O4 Co1 Co1 79.89(10) 4_675 3_765
O5 Co1 Co1 83.97(11) 2_645 3_765
O2 Co1 Co1 99.32(13) 3_765 3_765
N1 Co1 Co1 158.13(9) . 3_765
O1 Co1 Co1 65.08(10) . 3_765
O1 C1 O2 123.5(3) . .
O1 C1 C2 118.1(4) . .
O2 C1 C2 118.4(3) . .
C3 C2 C7 118.9(3) . .
C3 C2 C1 120.8(4) . .
C7 C2 C1 120.3(3) . .
C4 C3 C2 120.5(4) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C5 C4 C3 119.4(4) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C4 C5 C6 121.9(4) . .
C4 C5 O3 118.7(4) . .
C6 C5 O3 119.4(4) . .
C5 C6 C7 119.0(4) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C6 C7 C2 120.2(4) . .
C6 C7 H7 119.9 . .
C2 C7 H7 119.9 . .
O3 C8 C13 121.9(4) . .
O3 C8 C9 117.4(4) . .
C13 C8 C9 120.7(4) . .
C10 C9 C8 119.4(4) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C9 C10 C11 120.5(4) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C10 C11 C12 118.8(4) . .
C10 C11 C14 121.5(3) . .
C12 C11 C14 119.7(3) . .
C13 C12 C11 121.3(4) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C12 C13 C8 119.3(4) . .
C12 C13 H13 120.4 . .
C8 C13 H13 120.4 . .
O4 C14 O5 125.5(3) . .
O4 C14 C11 116.7(3) . .
O5 C14 C11 117.8(3) . .
N1 C15 C16 121.6(4) . .
N1 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C17 C16 C15 120.2(5) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C16 C17 C18 119.5(4) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C17 C18 C19 117.1(4) . .
C17 C18 C20 123.1(4) . .
C19 C18 C20 119.9(4) . .
N1 C19 C18 123.8(3) . .
N1 C19 H19 118.1 . .
C18 C19 H19 118.1 . .
N2 C20 C18 115.6(4) . .
N2 C20 C21 125.2(4) . .
C18 C20 C21 119.1(4) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 N1 C15 117.8(3) . .
C19 N1 Co1 120.8(2) . .
C15 N1 Co1 121.4(3) . .
C20 N2 N2 113.9(5) . 3_875
C1 O1 Co1 143.6(3) . .
C1 O2 Co1 108.4(2) . 3_765
C8 O3 C5 116.0(3) . .
C14 O4 Co1 127.7(3) . 4_576
C14 O5 Co1 122.5(2) . 2_655
H1WA O1W H1WB 81.0 . .
H2WA O2W H2WB 145.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.006(4) 4_675
Co1 O5 2.009(4) 2_645
Co1 O2 2.018(4) 3_765
Co1 N1 2.062(4) .
Co1 O1 2.178(4) .
Co1 Co1 2.810(4) 3_765
C1 O1 1.258(5) .
C1 O2 1.261(5) .
C1 C2 1.498(5) .
C2 C3 1.382(5) .
C2 C7 1.401(6) .
C3 C4 1.382(6) .
C3 H3 0.9300 .
C4 C5 1.366(7) .
C4 H4 0.9300 .
C5 C6 1.367(7) .
C5 O3 1.403(5) .
C6 C7 1.384(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O3 1.372(5) .
C8 C13 1.376(6) .
C8 C9 1.387(6) .
C9 C10 1.379(6) .
C9 H9 0.9300 .
C10 C11 1.382(5) .
C10 H10 0.9300 .
C11 C12 1.392(5) .
C11 C14 1.489(5) .
C12 C13 1.365(6) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O4 1.263(5) .
C14 O5 1.264(5) .
C15 N1 1.339(6) .
C15 C16 1.378(7) .
C15 H15 0.9300 .
C16 C17 1.363(7) .
C16 H16 0.9300 .
C17 C18 1.378(6) .
C17 H17 0.9300 .
C18 C19 1.394(5) .
C18 C20 1.469(6) .
C19 N1 1.335(5) .
C19 H19 0.9300 .
C20 N2 1.275(6) .
C20 C21 1.515(7) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
N2 N2 1.405(6) 3_875
O2 Co1 2.018(4) 3_765
O4 Co1 2.006(4) 4_576
O5 Co1 2.009(4) 2_655
O1W H1WA 0.8806 .
O1W H1WB 0.9007 .
O2W H2WA 0.8499 .
O2W H2WB 0.8500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H2WB O1W 0.85 1.62 2.096(17) 112.5 2_655
