Structural regulation of Co-based coordination polymers by adjusting solvent polarity toward electrocatalytic hydrogen evolution performance
Qin, Ling; Zheng, Qi-Ming; Liu, Jin-Liang; Zhou, Xiao-Yan; Wang, Yan-Qing; Zhang, Ming-Dao; New Journal of Chemistry 46 (2022) 7355–7365; doi:10.1039/D2NJ00945E

data_7061379
_publ_section_title
;
 Structural regulation of Co-based coordination polymers by adjusting
 solvent polarity toward electrocatalytic hydrogen evolution performance
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7355
_journal_page_last               7365
_journal_paper_doi               10.1039/D2NJ00945E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C18 H18 Co N4 O7 S, 2(H2 O)'
_chemical_formula_sum            'C18 H22 Co N4 O9 S'
_chemical_formula_weight         529.396
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2022-03-04
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2022.02.18 svn.r4bb5f11b for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2022-03-09 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.503(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8317(7)
_cell_length_b                   15.1524(11)
_cell_length_c                   11.1111(7)
_cell_measurement_reflns_used    5969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      3.5
_cell_volume                     2150.4(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.8407
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.9972
_diffrn_reflns_Laue_measured_fraction_max 0.8407
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10780
_diffrn_reflns_point_group_measured_fraction_full 0.9972
_diffrn_reflns_point_group_measured_fraction_max 0.8407
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.955
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       flake
_exptl_crystal_F_000             1094.762
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.4624
_refine_diff_density_min         -0.4869
_refine_diff_density_rms         0.1076
_refine_ls_d_res_high            0.7225
_refine_ls_d_res_low             5.8849
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0464
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    39
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5019
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.0462
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+0.8709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3922
_reflns_number_total             5019
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj00945e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7061379--7061381.cif.'
_cod_database_code               7061379
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Co1-H3Wa \\sim Co1-H3Wb
 with sigma of 0.02
3.a Free rotating group:
 O3W(H3Wa,H3Wb), O4W(H4Wa,H4Wb), O5W(H5Wa,H5Wb)
3.b Rotating group:
 O1W(H1Wa,H1Wb), O2W(H2Wa,H2Wb)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18)
;
_olex2_submission_special_instructions 'No special instructions were received'