#------------------------------------------------------------------------------
#$Date: 2020-03-11 01:07:18 +0200 (Wed, 11 Mar 2020) $
#$Revision: 249233 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/74/4517485.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_4517485
loop_
_publ_author_name
'Xu, Dandan'
'Wu, Shijie'
'Xu, Xinxin'
'Wang, Qiang'
_publ_section_title
;
 Hybrid Zn Battery with Coordination-Polymer-Derived, Oxygen-Vacancy-Rich
 Co3O4 as a Cathode Material
;
_journal_name_full               'ACS Sustainable Chemistry & Engineering'
_journal_paper_doi               10.1021/acssuschemeng.9b06715
_journal_year                    2020
_chemical_formula_moiety         'C62 H40 Co N4 O4, 2(H2 O)'
_chemical_formula_sum            'C62 H44 Co N4 O6'
_chemical_formula_weight         999.94
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-26
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.904(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8158(12)
_cell_length_b                   18.9639(19)
_cell_length_c                   18.5497(18)
_cell_measurement_reflns_used    1612
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.9040
_cell_measurement_theta_min      3.6420
_cell_volume                     4853.8(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_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_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0359
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -12.00  82.00   1.00   25.00    --   14.24  77.00   0.00   94
  2  ω     -9.00  71.00   1.00   25.00    --   14.24  77.00  30.00   80
  3  ω     22.00  50.00   1.00   25.00    --  -17.13  77.00-120.00   28
  4  ω    -43.00  50.00   1.00   25.00    --  -17.13  77.00 150.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0464561000
_diffrn_orient_matrix_UB_12      -0.0135163000
_diffrn_orient_matrix_UB_13      -0.0104684000
_diffrn_orient_matrix_UB_21      -0.0169330000
_diffrn_orient_matrix_UB_22      0.0347785000
_diffrn_orient_matrix_UB_23      -0.0069249000
_diffrn_orient_matrix_UB_31      0.0139735000
_diffrn_orient_matrix_UB_32      -0.0027770000
_diffrn_orient_matrix_UB_33      -0.0361740000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_unetI/netI     0.1875
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16397
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.292
_diffrn_reflns_theta_min         3.545
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1925
_refine_ls_R_factor_gt           0.0817
_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)+(0.0484P)²+1.2135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2751
_reflns_number_total             5730
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sc9b06715_si_002.cif
_cod_data_source_block           CoCP
_cod_database_code               4517485
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Co1 C1 N1 O1 H1'
_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 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.a Free rotating group:
 O00X(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011)
;
_olex2_date_sample_data_collection 2018-05-22
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.456
_oxdiff_exptl_absorpt_empirical_full_min 0.526
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
Co01 Co 0.5000 0.58681(4) 0.2500 0.0287(3) Uani 1 2 d S T P . .
O002 O 0.41403(19) 0.51071(14) 0.29224(17) 0.0384(8) Uani 1 1 d . . . . .
N003 N 0.5990(2) 0.60152(16) 0.34200(18) 0.0300(8) Uani 1 1 d . . . . .
O004 O 0.3698(2) 0.52747(18) 0.40544(18) 0.0582(10) Uani 1 1 d . . . . .
N005 N 0.6039(2) 0.66207(17) 0.21200(18) 0.0342(9) Uani 1 1 d . . . . .
C006 C 0.6793(3) 0.64028(19) 0.3290(2) 0.0258(9) Uani 1 1 d . . . . .
C007 C 0.7568(3) 0.6490(2) 0.3789(2) 0.0304(10) Uani 1 1 d . . . . .
C008 C 0.6823(3) 0.6725(2) 0.2584(2) 0.0286(10) Uani 1 1 d . . . . .
C009 C 0.7642(3) 0.7104(2) 0.2395(2) 0.0297(10) Uani 1 1 d . . . . .
C00A C 0.7514(3) 0.6164(2) 0.4478(2) 0.0330(10) Uani 1 1 d . . . . .
C00B C 0.3513(3) 0.5175(2) 0.3399(3) 0.0374(11) Uani 1 1 d . . . . .
C00C C 0.8284(3) 0.6252(2) 0.5060(2) 0.0358(11) Uani 1 1 d . . . . .
C00D C 0.0525(3) 0.5146(2) 0.2628(2) 0.0398(12) Uani 1 1 d . . . . .
C00E C 0.6859(3) 0.7250(2) 0.1225(2) 0.0437(12) Uani 1 1 d . . . . .
H00E H 0.6850 0.7415 0.0753 0.052 Uiso 1 1 calc R . . . .
C00F C 0.7652(3) 0.7377(2) 0.1689(2) 0.0342(11) Uani 1 1 d . . . . .
C00G C 0.5964(3) 0.5704(2) 0.4057(2) 0.0337(11) Uani 1 1 d . . . . .
H00G H 0.5429 0.5427 0.4150 0.040 Uiso 1 1 calc R . . . .
C00H C 0.2214(3) 0.4964(2) 0.2421(2) 0.0384(11) Uani 1 1 d . . . . .
H00H H 0.2693 0.4842 0.2109 0.046 Uiso 1 1 calc R . . . .
C00I C 0.8377(3) 0.6896(2) 0.3590(2) 0.0427(12) Uani 1 1 d . . . . .
H00I H 0.8890 0.6968 0.3927 0.051 Uiso 1 1 calc R . . . .
C00J C 0.8488(3) 0.7782(2) 0.1434(2) 0.0371(11) Uani 1 1 d . . . . .
C00K C 0.6695(3) 0.5771(2) 0.4593(2) 0.0374(11) Uani 1 1 d . . . . .
H00K H 0.6633 0.5549 0.5036 0.045 Uiso 1 1 calc R . . . .
C00L C 0.6079(3) 0.6879(2) 0.1463(2) 0.0398(12) Uani 1 1 d . . . . .
H00L H 0.5551 0.6806 0.1141 0.048 Uiso 1 1 calc R . . . .
C00M C 0.2463(3) 0.5149(2) 0.3128(3) 0.0372(11) Uani 1 1 d . . . . .
C00N C 0.8423(3) 0.7181(2) 0.2925(2) 0.0400(12) Uani 1 1 d . . . . .
H00N H 0.8972 0.7432 0.2810 0.048 Uiso 1 1 calc R . . . .
C00O C 0.1247(3) 0.4959(2) 0.2181(3) 0.0447(12) Uani 1 1 d . . . . .
H00O H 0.1083 0.4827 0.1708 0.054 Uiso 1 1 calc R . . . .
C00P C 0.8789(3) 0.8406(2) 0.1779(3) 0.0446(12) Uani 1 1 d . . . . .
H00P H 0.8483 0.8557 0.2186 0.054 Uiso 1 1 calc R . . . .
C00Q C 0.8954(3) 0.7564(3) 0.0831(3) 0.0487(13) Uani 1 1 d . . . . .
H00Q H 0.8761 0.7151 0.0595 0.058 Uiso 1 1 calc R . . . .
C00R C 0.9224(3) 0.6029(3) 0.4977(3) 0.0606(15) Uani 1 1 d . . . . .
H00R H 0.9381 0.5809 0.4550 0.073 Uiso 1 1 calc R . . . .
C00S C 0.9530(4) 0.8796(3) 0.1521(3) 0.0602(16) Uani 1 1 d . . . . .
H00S H 0.9724 0.9212 0.1752 0.072 Uiso 1 1 calc R . . . .
C00T C 0.0785(3) 0.5333(3) 0.3326(3) 0.0591(15) Uani 1 1 d . . . . .
H00T H 0.0308 0.5469 0.3633 0.071 Uiso 1 1 calc R . . . .
C00U C 0.1743(3) 0.5324(3) 0.3580(3) 0.0537(14) Uani 1 1 d . . . . .
H00U H 0.1901 0.5436 0.4060 0.064 Uiso 1 1 calc R . . . .
C00V C 0.9985(4) 0.8573(3) 0.0923(3) 0.0662(17) Uani 1 1 d . . . . .
H00V H 1.0486 0.8841 0.0749 0.079 Uiso 1 1 calc R . . . .
C00W C 0.8068(4) 0.6563(3) 0.5704(3) 0.0617(16) Uani 1 1 d . . . . .
H00W H 0.7437 0.6709 0.5775 0.074 Uiso 1 1 calc R . . . .
O00X O 0.2590(4) 0.5999(3) 0.5156(4) 0.149(2) Uani 1 1 d . . . . .
H00A H 0.2976 0.6160 0.5488 0.224 Uiso 1 1 d G . . . .
H00B H 0.2195 0.6321 0.5016 0.224 Uiso 1 1 d G . . . .
C00Y C 0.9710(4) 0.7960(3) 0.0578(3) 0.0606(15) Uani 1 1 d . . . . .
H00Y H 1.0028 0.7811 0.0175 0.073 Uiso 1 1 calc R . . . .
C00Z C 0.9933(4) 0.6129(3) 0.5518(3) 0.0740(19) Uani 1 1 d . . . . .
H00Z H 1.0564 0.5981 0.5453 0.089 Uiso 1 1 calc R . . . .
C010 C 0.9710(4) 0.6446(3) 0.6149(4) 0.079(2) Uani 1 1 d . . . . .
H010 H 1.0189 0.6518 0.6512 0.095 Uiso 1 1 calc R . . . .
C011 C 0.8775(5) 0.6659(3) 0.6245(3) 0.082(2) Uani 1 1 d . . . . .
H011 H 0.8620 0.6868 0.6677 0.099 Uiso 1 1 calc 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'
Co Co 0.3494 0.9721 '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
O002 Co01 O002 90.49(17) 2_655 . ?
O002 Co01 N003 98.36(12) . . ?
O002 Co01 N003 92.13(11) . 2_655 ?
O002 Co01 N003 92.13(11) 2_655 . ?
O002 Co01 N003 98.37(12) 2_655 2_655 ?
O002 Co01 N005 173.81(11) 2_655 2_655 ?
O002 Co01 N005 173.81(11) . . ?
O002 Co01 N005 86.17(12) 2_655 . ?
O002 Co01 N005 86.17(12) . 2_655 ?
N003 Co01 N003 165.10(17) . 2_655 ?
N003 Co01 N005 93.52(12) 2_655 . ?
N003 Co01 N005 76.57(12) 2_655 2_655 ?
N003 Co01 N005 93.52(12) . 2_655 ?
N003 Co01 N005 76.57(12) . . ?
N005 Co01 N005 97.61(18) 2_655 . ?
C00B O002 Co01 128.4(3) . . ?
C006 N003 Co01 114.9(2) . . ?
C00G N003 Co01 127.3(3) . . ?
C00G N003 C006 117.2(3) . . ?
C008 N005 Co01 114.1(3) . . ?
C00L N005 Co01 127.3(3) . . ?
C00L N005 C008 117.4(3) . . ?
N003 C006 C007 123.6(4) . . ?
N003 C006 C008 116.7(3) . . ?
C007 C006 C008 119.7(3) . . ?
C006 C007 C00A 118.2(4) . . ?
C006 C007 C00I 118.8(4) . . ?
C00I C007 C00A 123.0(4) . . ?
N005 C008 C006 116.8(3) . . ?
N005 C008 C009 122.9(4) . . ?
C009 C008 C006 120.3(3) . . ?
C008 C009 C00F 117.9(3) . . ?
C008 C009 C00N 118.1(4) . . ?
C00F C009 C00N 124.1(4) . . ?
C007 C00A C00C 122.4(4) . . ?
C00K C00A C007 117.0(3) . . ?
C00K C00A C00C 120.6(4) . . ?
O002 C00B C00M 116.1(4) . . ?
O004 C00B O002 125.5(4) . . ?
O004 C00B C00M 118.4(4) . . ?
C00R C00C C00A 121.8(4) . . ?
C00W C00C C00A 120.0(4) . . ?
C00W C00C C00R 118.2(4) . . ?
C00O C00D C00D 121.9(5) . 2 ?
C00T C00D C00D 119.9(5) . 2 ?
C00T C00D C00O 118.2(4) . . ?
C00L C00E C00F 120.0(4) . . ?
C009 C00F C00J 122.0(4) . . ?
C00E C00F C009 118.1(4) . . ?
C00E C00F C00J 119.9(4) . . ?
N003 C00G C00K 123.3(4) . . ?
C00M C00H C00O 119.7(4) . . ?
C00N C00I C007 121.8(4) . . ?
C00P C00J C00F 120.7(4) . . ?
C00Q C00J C00F 120.3(4) . . ?
C00Q C00J C00P 119.0(4) . . ?
C00A C00K C00G 120.7(4) . . ?
N005 C00L C00E 123.8(4) . . ?
C00H C00M C00B 120.8(4) . . ?
C00U C00M C00B 120.0(4) . . ?
C00U C00M C00H 119.2(4) . . ?
C00I C00N C009 121.3(4) . . ?
C00D C00O C00H 121.4(4) . . ?
C00S C00P C00J 120.5(5) . . ?
C00J C00Q C00Y 120.1(5) . . ?
C00Z C00R C00C 120.9(5) . . ?
C00P C00S C00V 119.9(5) . . ?
C00D C00T C00U 121.2(5) . . ?
C00M C00U C00T 120.3(4) . . ?
C00S C00V C00Y 120.8(5) . . ?
C011 C00W C00C 120.7(5) . . ?
C00V C00Y C00Q 119.7(5) . . ?
C010 C00Z C00R 120.1(5) . . ?
C00Z C010 C011 119.7(5) . . ?
C010 C011 C00W 120.3(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
Co01 O002 2.050(3) 2_655 ?
Co01 O002 2.050(3) . ?
Co01 N003 2.150(3) 2_655 ?
Co01 N003 2.150(3) . ?
Co01 N005 2.167(3) . ?
Co01 N005 2.167(3) 2_655 ?
O002 C00B 1.275(5) . ?
N003 C006 1.363(5) . ?
N003 C00G 1.323(5) . ?
O004 C00B 1.244(5) . ?
N005 C008 1.364(4) . ?
N005 C00L 1.317(5) . ?
C006 C007 1.389(5) . ?
C006 C008 1.449(5) . ?
C007 C00A 1.424(5) . ?
C007 C00I 1.422(5) . ?
C008 C009 1.400(5) . ?
C009 C00F 1.408(5) . ?
C009 C00N 1.430(5) . ?
C00A C00C 1.486(5) . ?
C00A C00K 1.381(5) . ?
C00B C00M 1.513(5) . ?
C00C C00R 1.383(6) . ?
C00C C00W 1.379(6) . ?
C00D C00D 1.504(7) 2 ?
C00D C00O 1.374(6) . ?
C00D C00T 1.373(6) . ?
C00E C00F 1.379(5) . ?
C00E C00L 1.377(6) . ?
C00F C00J 1.485(6) . ?
C00G C00K 1.387(5) . ?
C00H C00M 1.383(6) . ?
C00H C00O 1.386(5) . ?
C00I C00N 1.352(6) . ?
C00J C00P 1.397(6) . ?
C00J C00Q 1.382(6) . ?
C00M C00U 1.373(6) . ?
C00P C00S 1.369(6) . ?
C00Q C00Y 1.387(6) . ?
C00R C00Z 1.380(6) . ?
C00S C00V 1.369(7) . ?
C00T C00U 1.383(5) . ?
C00V C00Y 1.373(7) . ?
C00W C011 1.377(6) . ?
C00Z C010 1.364(8) . ?
C010 C011 1.372(7) . ?
