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_7061380
_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 H14 Co N4 O5 S'
_chemical_formula_sum            'C18 H14 Co N4 O5 S'
_chemical_formula_weight         457.335
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_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                108.489(10)
_cell_angle_beta                 108.478(9)
_cell_angle_gamma                105.102(9)
_cell_formula_units_Z            2
_cell_length_a                   10.0734(9)
_cell_length_b                   10.2855(12)
_cell_length_c                   10.6942(12)
_cell_measurement_reflns_used    7198
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      3.4
_cell_volume                     912.8(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 0.9961
_diffrn_measured_fraction_theta_max 0.9955
_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  0.0416
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_Laue_measured_fraction_full 0.9961
_diffrn_reflns_Laue_measured_fraction_max 0.9955
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7198
_diffrn_reflns_point_group_measured_fraction_full 0.9961
_diffrn_reflns_point_group_measured_fraction_max 0.9955
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    1.095
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       block
_exptl_crystal_F_000             467.289
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.6420
_refine_diff_density_min         -0.6044
_refine_diff_density_rms         0.1421
_refine_ls_d_res_high            0.8108
_refine_ls_d_res_low             6.0249
_refine_ls_goodness_of_fit_ref   1.0630
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0630
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0219P)^2^+0.0803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              11
_reflns_limit_k_min              -12
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2641
_reflns_number_total             3571
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj00945e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7061379--7061381.cif.'
_cod_database_code               7061380
_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.a Rotating group:
 O1W(H1Wa,H1Wb)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11),
 C12(H12), C15(H15), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'