A pillar-layered binuclear 3D cobalt(ii) coordination polymer as an electrocatalyst for overall water splitting and as a chemosensor for Cr(vi) anion detection
Zhao, Dongsheng; Song, Junqi; Zhang, Xiutang; Wang, Feng; Li, Bei; Yang, Lulu; Deng, Yuxin; Li, Qingbo; Fan, Liming; CrystEngComm 23 (2021) 6245–6252; doi:10.1039/D1CE00685A

data_7243272
_publ_section_title
;
 A pillar-layered binuclear 3D cobalt(ii) coordination polymer as an
 electrocatalyst for overall water splitting and as a chemosensor for
 Cr(vi) anion detection
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              6245
_journal_page_last               6252
_journal_paper_doi               10.1039/D1CE00685A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C29 H19 Co N4 O4, H2 O'
_chemical_formula_sum            'C29 H21 Co N4 O5'
_chemical_formula_weight         564.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-15 deposited with the CCDC.	2021-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.968(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3161(3)
_cell_length_b                   14.7176(4)
_cell_length_c                   16.3208(4)
_cell_measurement_reflns_used    9295
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.9610
_cell_measurement_theta_min      3.7270
_cell_volume                     2447.67(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51554
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.968
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5607
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+2.9062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4370
_reflns_number_total             5607
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00685a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7243272.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243272
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.864
_shelx_res_checksum              7889
_shelx_hkl_checksum              16188