Pyridinium functionalized coordination containers as highly efficient electrocatalysts for sustainable oxygen evolution
Bhuvaneswari, Nagarajan; Annamalai, K. P.; Dai, Feng-Rong; Chen, Zhong-Ning; Journal of Materials Chemistry A 5 (2017) 23559–; doi:10.1039/C7TA05797K

data_7236618
_publ_section_title
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 Pyridinium functionalized coordination containers as highly efficient
 electrocatalysts for sustainable oxygen evolution
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_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              23559
_journal_paper_doi               10.1039/C7TA05797K
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety
' C136 H130 Co8 N4 O42 S8, 8(C3 H7 N O), 2(Br)'
_chemical_formula_sum            'C160 H186 Br2 Co8 N12 O50 S8'
_chemical_formula_weight         3964.94
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-22 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                80.00(2)
_cell_angle_beta                 81.54(2)
_cell_angle_gamma                66.431(16)
_cell_formula_units_Z            1
_cell_length_a                   13.420(7)
_cell_length_b                   14.187(6)
_cell_length_c                   26.269(14)
_cell_measurement_reflns_used    11224
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5709
_cell_measurement_theta_min      2.0875
_cell_volume                     4498(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
; 
???? 
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_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40439
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.088
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7969
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         2.461
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         15768
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2987
_refine_ls_wR_factor_ref         0.3256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11536
_reflns_number_total             15768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta05797k4.cif
_cod_data_source_block           a
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 
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_cod_database_code               7236618
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              79115