Bioinspired Carboxylate‒Water Coordination Polymers with Hydrogen-Bond Clusters and Local Coordination Flexibility for Electrochemical Water Splitting
Chen, Junling; Zhang, Heng; Li, Bo; Yang, Jingzhi; Li, Xiongwen; Zhang, Tiexin; He, Cheng; Duan, Chunying; Wang, Liya; ACS Applied Energy Materials  (2020) –; doi:10.1021/acsaem.0c01552

data_4518192
_publ_section_title
;
 Bioinspired Carboxylate--Water Coordination Polymers with Hydrogen-Bond
 Clusters and Local Coordination Flexibility for Electrochemical Water
 Splitting
;
_journal_name_full               'ACS Applied Energy Materials'
_journal_paper_doi               10.1021/acsaem.0c01552
_journal_year                    2020
_chemical_formula_moiety         'C23 H20 Ni2 O17, 3(H2 O)'
_chemical_formula_sum            'C23 H26 Ni2 O20'
_chemical_formula_weight         739.86
_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
_audit_creation_date             2020-08-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-18 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.678(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.2658(5)
_cell_length_b                   14.8227(2)
_cell_length_c                   19.8121(3)
_cell_measurement_reflns_used    36128
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      28.9610
_cell_measurement_theta_min      4.1130
_cell_volume                     5640.0(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36435
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.325
_diffrn_reflns_theta_min         3.358
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       block
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7000
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0374P)^2^+15.0457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6240
_reflns_number_total             7000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ae0c01552_si_003.cif
_cod_data_source_block           Ni-HL
_cod_database_code               4518192
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.804
_shelx_estimated_absorpt_t_min   0.699
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O14-H14A
 0.85 with sigma of 0.02
 O19-H19A = O19-H19B
 0.85 with sigma of 0.02
 H5-H19A
 2.1 with sigma of 0.02
 H19A-H19B
 1.34 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O18) \\sim Ueq, Uanis(O20) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O20(0.5) H20A(0.5) H20B(0.5) H21A(0.5) H21B(0.5)
5.a Riding coordinates:
 O13(H13A,H13B), O14(H14A,H14B), O16(H16A,H16B), O17(H17A,H17B), O15(H15A,
 H15B), O18(H18A,H18B), O20(H20A,H20B), O21(H21A,H21B)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C10(H10), C13(H13), C15(H15), C17(H17), C19(H19), C21(H21),
 C23(H23)
5.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_shelx_res_checksum              41801
_shelx_hkl_checksum              83677
_olex2_submission_special_instructions 'No special instructions were received'