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_7061381
_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 H12 Co N4 O4 S, C3 H7 N1 O1'
_chemical_formula_sum            'C21 H19 Co N5 O5 S'
_chemical_formula_weight         512.415
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 107.326(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0618(8)
_cell_length_b                   16.0358(8)
_cell_length_c                   12.1420(9)
_cell_measurement_reflns_used    14038
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      3.4
_cell_volume                     2056.1(3)
_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 0.9973
_diffrn_measured_fraction_theta_max 0.9975
_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  0.0569
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_Laue_measured_fraction_full 0.9973
_diffrn_reflns_Laue_measured_fraction_max 0.9975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14038
_diffrn_reflns_point_group_measured_fraction_full 0.9973
_diffrn_reflns_point_group_measured_fraction_max 0.9975
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.984
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       block
_exptl_crystal_F_000             1054.645
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.5067
_refine_diff_density_min         -0.5494
_refine_diff_density_rms         0.1318
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             6.0746
_refine_ls_goodness_of_fit_ref   1.0507
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4025
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.0451
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.2076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -13
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              -7
_reflns_number_gt                3113
_reflns_number_total             4025
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj00945e2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7061379--7061381.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7061381
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-N5 \\sim C19A-N5A
 with sigma of 0.02
 C20-N5 \\sim C20A-N5A
 with sigma of 0.02
 N5-O5 \\sim N5A-O5A
 with sigma of 0.04
 C21-N5 \\sim C21A-N5A
 with sigma of 0.02
 C21-O5 \\sim C21A-O5A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.04
 C19-C20 \\sim C19A-C20A
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C21A \\sim N5A \\sim C19A \\sim C20A \\sim O5A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
4. Others
 Sof(N5A)=Sof(C19A)=Sof(H19d)=Sof(H19e)=Sof(H19f)=Sof(C20A)=Sof(H20d)=
 Sof(H20e)=Sof(H20f)=Sof(C21A)=Sof(H21A)=Sof(O5A)=Sof(H19d)=Sof(H19e)=Sof(H19f)=
 Sof(H20d)=Sof(H20e)=Sof(H20f)=Sof(H21A)=1-FVAR(1)
 Sof(C19)=Sof(H19a)=Sof(H19b)=Sof(H19c)=Sof(C20)=Sof(H20a)=Sof(H20b)=Sof(H20c)=
 Sof(C21)=Sof(H21)=Sof(N5)=Sof(O5)=Sof(H19a)=Sof(H19b)=Sof(H19c)=Sof(H20a)=
 Sof(H20b)=Sof(H20c)=Sof(H21)=FVAR(1)
5.a 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), C21(H21), C21A(H21A)
5.b Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C19A(H19d,H19e,H19f), C20A(H20d,
 H20e,H20f)
;
_olex2_submission_special_instructions 'No special instructions were received'