#------------------------------------------------------------------------------
#$Date: 2022-01-03 22:59:56 +0200 (Mon, 03 Jan 2022) $
#$Revision: 271741 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/92/4519245.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_4519245
loop_
_publ_author_name
'Liu, Chang'
'Geer, Ana M.'
'Webber, Christopher'
'Musgrave, Charles B.'
'Gu, Shunyan'
'Johnson, Grayson'
'Dickie, Diane A.'
'Chabbra, Sonia'
'Schnegg, Alexander'
'Zhou, Hua'
'Sun, Cheng-Jun'
'Hwang, Sooyeon'
'Goddard, William A.'
'Zhang, Sen'
'Gunnoe, T. Brent'
_publ_section_title
;
 Immobilization of “Capping Arene” Cobalt(II) Complexes on
 Ordered Mesoporous Carbon for Electrocatalytic Water Oxidation
;
_journal_issue                   24
_journal_name_full               'ACS Catalysis'
_journal_page_first              15068
_journal_page_last               15082
_journal_paper_doi               10.1021/acscatal.1c04617
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C24 H16 Co N4 O6, C H2 Cl2'
_chemical_formula_sum            'C25 H18 Cl2 Co N4 O6'
_chemical_formula_weight         600.26
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-09-09
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                91.257(2)
_cell_angle_beta                 105.396(2)
_cell_angle_gamma                99.442(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2834(6)
_cell_length_b                   9.3346(6)
_cell_length_c                   15.0022(10)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.803
_cell_measurement_theta_min      2.217
_cell_volume                     1233.47(14)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service v2017.5.0.0'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            70953
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.529
_diffrn_reflns_theta_min         1.411
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0515 before and 0.0461 after correction.
The Ratio of minimum to maximum transmission is 0.9228.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       plate
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         7545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0288
_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)+(0.0282P)²+0.6635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6306
_reflns_number_total             7545
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c04617_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4519245
_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.
;
_shelx_estimated_absorpt_t_max   0.917
_shelx_estimated_absorpt_t_min   0.862
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
2. Others
 Sof(H25C)=Sof(H25D)=Sof(Cl1A)=Sof(Cl2A)=1-FVAR(1)
 Sof(H25A)=Sof(H25B)=Sof(Cl1)=Sof(Cl2)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C25(H25C,H25D)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24)
;
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
Co1 Co 0.34040(2) 0.27751(2) 0.26552(2) 0.01147(5) Uani 1 1 d . . . . .
O1 O 0.58359(11) 0.38361(10) 0.35137(7) 0.0190(2) Uani 1 1 d . . . . .
O2 O 0.47893(10) 0.15902(10) 0.35081(7) 0.01564(18) Uani 1 1 d . . . . .
O3 O 0.70596(11) 0.23776(12) 0.44300(7) 0.0229(2) Uani 1 1 d . . . . .
O4 O 0.44143(11) 0.29758(10) 0.15893(7) 0.01624(19) Uani 1 1 d . . . . .
O5 O 0.37051(11) 0.06250(10) 0.15469(7) 0.01800(19) Uani 1 1 d . . . . .
O6 O 0.49065(11) 0.15620(11) 0.05715(7) 0.0189(2) Uani 1 1 d . . . . .
N1 N 0.30042(12) 0.49055(12) 0.27118(7) 0.0132(2) Uani 1 1 d . . . . .
N2 N 0.11386(12) 0.19444(12) 0.18793(7) 0.0127(2) Uani 1 1 d . . . . .
N3 N 0.43484(12) 0.16862(12) 0.12207(8) 0.0137(2) Uani 1 1 d . . . . .
N4 N 0.59476(12) 0.26101(13) 0.38361(8) 0.0157(2) Uani 1 1 d . . . . .
C1 C 0.36681(16) 0.58564(14) 0.22339(9) 0.0167(2) Uani 1 1 d . . . . .
H1 H 0.446006 0.559728 0.200697 0.020 Uiso 1 1 calc R . . . .
C2 C 0.32583(17) 0.72305(15) 0.20459(10) 0.0198(3) Uani 1 1 d . . . . .
H2 H 0.379953 0.789825 0.172981 0.024 Uiso 1 1 calc R . . . .
C3 C 0.20696(17) 0.75836(15) 0.23265(10) 0.0194(3) Uani 1 1 d . . . . .
H3 H 0.176076 0.849496 0.219417 0.023 Uiso 1 1 calc R . . . .
C4 C 0.12965(15) 0.65858(14) 0.28164(9) 0.0162(2) Uani 1 1 d . . . . .
C5 C 0.18499(14) 0.52688(13) 0.30388(9) 0.0131(2) Uani 1 1 d . . . . .
C6 C -0.00027(16) 0.68340(15) 0.30839(10) 0.0208(3) Uani 1 1 d . . . . .
H6 H -0.039296 0.770433 0.293552 0.025 Uiso 1 1 calc R . . . .
C7 C -0.06953(16) 0.58243(16) 0.35548(11) 0.0215(3) Uani 1 1 d . . . . .
H7 H -0.159907 0.597062 0.369935 0.026 Uiso 1 1 calc R . . . .
C8 C -0.00733(15) 0.45602(15) 0.38289(9) 0.0173(3) Uani 1 1 d . . . . .
H8 H -0.054631 0.388838 0.417598 0.021 Uiso 1 1 calc R . . . .
C9 C 0.12062(14) 0.42895(13) 0.36003(9) 0.0131(2) Uani 1 1 d . . . . .
C10 C 0.20405(14) 0.31329(13) 0.40498(8) 0.0121(2) Uani 1 1 d . . . . .
C11 C 0.33336(15) 0.36049(15) 0.47929(9) 0.0152(2) Uani 1 1 d . . . . .
H11 H 0.370820 0.461797 0.492786 0.018 Uiso 1 1 calc R . . . .
C12 C 0.40752(15) 0.26136(15) 0.53346(9) 0.0175(3) Uani 1 1 d . . . . .
H12 H 0.494986 0.295143 0.583389 0.021 Uiso 1 1 calc R . . . .
C13 C 0.35342(15) 0.11242(15) 0.51446(9) 0.0173(3) Uani 1 1 d . . . . .
H13 H 0.403822 0.044486 0.551342 0.021 Uiso 1 1 calc R . . . .
C14 C 0.22544(14) 0.06383(14) 0.44130(9) 0.0146(2) Uani 1 1 d . . . . .
H14 H 0.188586 -0.037707 0.428695 0.017 Uiso 1 1 calc R . . . .
C15 C 0.14965(14) 0.16257(14) 0.38565(9) 0.0122(2) Uani 1 1 d . . . . .
C16 C 0.00655(14) 0.10692(13) 0.31264(9) 0.0122(2) Uani 1 1 d . . . . .
C17 C -0.11657(15) 0.03638(14) 0.33903(9) 0.0158(2) Uani 1 1 d . . . . .
H17 H -0.106757 0.024519 0.402981 0.019 Uiso 1 1 calc R . . . .
C18 C -0.25682(15) -0.01882(15) 0.27403(10) 0.0183(3) Uani 1 1 d . . . . .
H18 H -0.339574 -0.067006 0.294352 0.022 Uiso 1 1 calc R . . . .
C19 C -0.27291(15) -0.00261(15) 0.18191(10) 0.0176(3) Uani 1 1 d . . . . .
H19 H -0.366963 -0.040291 0.138088 0.021 Uiso 1 1 calc R . . . .
C20 C -0.15011(14) 0.07015(14) 0.15114(9) 0.0145(2) Uani 1 1 d . . . . .
C21 C -0.00810(14) 0.12524(13) 0.21670(9) 0.0122(2) Uani 1 1 d . . . . .
C22 C -0.16541(16) 0.09006(15) 0.05614(9) 0.0179(3) Uani 1 1 d . . . . .
H22 H -0.258643 0.053870 0.011164 0.022 Uiso 1 1 calc R . . . .
C23 C -0.04476(16) 0.16181(16) 0.02984(9) 0.0192(3) Uani 1 1 d . . . . .
H23 H -0.053243 0.177396 -0.033573 0.023 Uiso 1 1 calc R . . . .
C24 C 0.09215(15) 0.21234(15) 0.09772(9) 0.0166(2) Uani 1 1 d . . . . .
H24 H 0.174732 0.262582 0.078087 0.020 Uiso 1 1 calc R . . . .
C25 C 0.72632(17) 0.47736(16) 0.10777(11) 0.0230(3) Uani 1 1 d . . . . .
H25A H 0.653355 0.392695 0.072400 0.028 Uiso 0.838(13) 1 calc R . P A 1
H25B H 0.749593 0.458739 0.174357 0.028 Uiso 0.838(13) 1 calc R . P A 1
H25C H 0.763497 0.443353 0.170423 0.028 Uiso 0.162(13) 1 calc R . P A 2
H25D H 0.638125 0.405272 0.072126 0.028 Uiso 0.162(13) 1 calc R . P A 2
Cl1 Cl 0.6445(3) 0.6358(2) 0.0894(2) 0.0348(4) Uani 0.838(13) 1 d . . P A 1
Cl2 Cl 0.89481(15) 0.49835(16) 0.07183(11) 0.0303(3) Uani 0.838(13) 1 d . . P A
1
Cl1A Cl 0.6744(15) 0.6492(12) 0.1154(11) 0.0372(16) Uani 0.162(13) 1 d . . P A 2
Cl2A Cl 0.870(2) 0.4982(12) 0.0514(18) 0.074(3) Uani 0.162(13) 1 d . . P A 2
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'
Cl Cl 0.1484 0.1585 '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
O2 Co1 O1 58.88(4) . . ?
O2 Co1 O4 100.06(4) . . ?
O2 Co1 N1 135.00(4) . . ?
O2 Co1 N2 124.41(4) . . ?
O4 Co1 O1 81.71(4) . . ?
O4 Co1 N1 96.90(4) . . ?
O4 Co1 N2 99.21(4) . . ?
N1 Co1 O1 83.10(4) . . ?
N1 Co1 N2 93.06(4) . . ?
N2 Co1 O1 176.14(4) . . ?
N4 O1 Co1 86.62(7) . . ?
N4 O2 Co1 98.85(7) . . ?
N3 O4 Co1 108.80(7) . . ?
C1 N1 Co1 117.36(9) . . ?
C1 N1 C5 118.69(11) . . ?
C5 N1 Co1 122.30(8) . . ?
C21 N2 Co1 130.15(8) . . ?
C24 N2 Co1 112.12(9) . . ?
C24 N2 C21 117.73(11) . . ?
O5 N3 O4 117.60(11) . . ?
O6 N3 O4 119.25(11) . . ?
O6 N3 O5 123.15(11) . . ?
O1 N4 O2 115.60(10) . . ?
O3 N4 O1 123.44(12) . . ?
O3 N4 O2 120.95(11) . . ?
N1 C1 C2 123.40(13) . . ?
C3 C2 C1 118.78(13) . . ?
C2 C3 C4 119.83(12) . . ?
C3 C4 C5 117.94(12) . . ?
C3 C4 C6 123.25(12) . . ?
C6 C4 C5 118.81(12) . . ?
N1 C5 C4 121.07(12) . . ?
N1 C5 C9 118.59(11) . . ?
C4 C5 C9 120.35(12) . . ?
C7 C6 C4 120.24(13) . . ?
C6 C7 C8 120.48(13) . . ?
C9 C8 C7 121.16(13) . . ?
C5 C9 C10 120.09(11) . . ?
C8 C9 C5 118.50(12) . . ?
C8 C9 C10 120.73(12) . . ?
C11 C10 C9 116.45(11) . . ?
C11 C10 C15 118.88(11) . . ?
C15 C10 C9 124.08(11) . . ?
C12 C11 C10 121.10(12) . . ?
C11 C12 C13 119.98(12) . . ?
C14 C13 C12 119.68(12) . . ?
C13 C14 C15 121.03(12) . . ?
C10 C15 C16 121.11(11) . . ?
C14 C15 C10 119.33(11) . . ?
C14 C15 C16 119.36(11) . . ?
C17 C16 C15 118.62(11) . . ?
C17 C16 C21 119.03(12) . . ?
C21 C16 C15 122.35(11) . . ?
C16 C17 C18 122.11(13) . . ?
C19 C18 C17 119.71(13) . . ?
C18 C19 C20 120.44(12) . . ?
C19 C20 C21 119.90(12) . . ?
C22 C20 C19 121.24(12) . . ?
C22 C20 C21 118.85(12) . . ?
N2 C21 C16 120.40(11) . . ?
N2 C21 C20 120.79(11) . . ?
C16 C21 C20 118.81(11) . . ?
C23 C22 C20 119.21(12) . . ?
C22 C23 C24 119.10(13) . . ?
N2 C24 C23 124.27(13) . . ?
Cl1 C25 Cl2 110.27(11) . . ?
Cl2A C25 Cl1A 106.7(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
Co1 O1 2.3244(10) . ?
Co1 O2 2.0420(9) . ?
Co1 O4 2.0551(10) . ?
Co1 N1 2.0859(11) . ?
Co1 N2 2.1224(11) . ?
O1 N4 1.2613(15) . ?
O2 N4 1.2913(14) . ?
O3 N4 1.2249(14) . ?
O4 N3 1.2989(14) . ?
O5 N3 1.2489(14) . ?
O6 N3 1.2301(14) . ?
N1 C1 1.3285(17) . ?
N1 C5 1.3766(16) . ?
N2 C21 1.3847(16) . ?
N2 C24 1.3327(17) . ?
C1 C2 1.4101(19) . ?
C2 C3 1.365(2) . ?
C3 C4 1.419(2) . ?
C4 C5 1.4216(18) . ?
C4 C6 1.4191(19) . ?
C5 C9 1.4228(18) . ?
C6 C7 1.368(2) . ?
C7 C8 1.419(2) . ?
C8 C9 1.3797(18) . ?
C9 C10 1.4997(17) . ?
C10 C11 1.4044(17) . ?
C10 C15 1.4106(17) . ?
C11 C12 1.3913(19) . ?
C12 C13 1.394(2) . ?
C13 C14 1.3895(18) . ?
C14 C15 1.4059(17) . ?
C15 C16 1.4866(17) . ?
C16 C17 1.3790(18) . ?
C16 C21 1.4262(18) . ?
C17 C18 1.4126(18) . ?
C18 C19 1.365(2) . ?
C19 C20 1.4189(19) . ?
C20 C21 1.4271(17) . ?
C20 C22 1.4137(19) . ?
C22 C23 1.363(2) . ?
C23 C24 1.4035(19) . ?
C25 Cl1 1.765(2) . ?
C25 Cl2 1.768(2) . ?
C25 Cl1A 1.759(11) . ?
C25 Cl2A 1.747(10) . ?
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
_geom_hbond_publ_flag
C25 H25A O6 0.99 2.43 3.3491(18) 154.1 . yes
