From a layered iridium(III)-cobalt(II) organophosphonate to an efficient oxygen-evolution-reaction electrocatalyst
Liao, Chwen-Haw; Fan, Kun; Bao, Song-Song; Fan, Hao; Wang, Xizhang; Hu, Zheng; Kurmoo, Mohamedally; Zheng, Li-Min; Chemical Communications  (2019) –; doi:10.1039/C9CC06164A

data_7124383
_publ_section_title
;
 From a layered iridium(III)-cobalt(II) organophosphonate to an efficient
 oxygen-evolution-reaction electrocatalyst
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC06164A
_journal_year                    2019
_chemical_formula_moiety
'C24.33 H15.33 Co0.67 Ir0.67 N2 O5 P0.33, 0.056(H6 O6), 0.667(H)'
_chemical_formula_sum            'C24.33 H16.33 Co0.67 Ir0.67 N2 O5.33 P0.33'
_chemical_formula_weight         599.80
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-08-08 deposited with the CCDC.    2019-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   14.1114(19)
_cell_length_b                   14.1114(19)
_cell_length_c                   31.276(4)
_cell_measurement_reflns_used    9417
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.595
_cell_measurement_theta_min      2.578
_cell_volume                     5393.6(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            37201
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         1.666
_exptl_absorpt_coefficient_mu    2.823
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.089
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4244
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0474
_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/[\s^2^(Fo^2^)+(0.0909P)^2^+21.1667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3495
_reflns_number_total             4244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc06164a2.cif
_cod_data_source_block           1_sq
_cod_original_cell_volume        5393.6(16)
_cod_database_code               7124383
_shelx_estimated_absorpt_t_min   0.602
_shelx_estimated_absorpt_t_max   0.765
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-4
_shelx_res_checksum              87916
_shelx_fab_checksum              31079