Influence of the pendant groups on electrochemical water oxidation catalyzed by cobalt(II) triazolylpyridine complexes
Luo, Bo-Hong; Zhao, Si-Yang; Pu, Yong-Li; Zhou, Xiang-Yu; Xie, Jun-Zhou; Chen, Long; Wu, Min; Zhou, Min; Zhang, Hua-Xin; Dalton Transactions  (2022) –; doi:10.1039/D2DT01780F

data_7711219
_publ_section_title
;
 Influence of the pendant groups on electrochemical water oxidation
 catalyzed by cobalt(II) triazolylpyridine complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01780F
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_moiety         '2(Cl O4), C20 H22 Co N8 O6, C3 H6 O'
_chemical_formula_sum            'C23 H28 Cl2 Co N8 O15'
_chemical_formula_weight         786.362
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_Int_Tables_number      29
_audit_creation_date             2022-09-02
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2022.05.24 svn.r152b0213 for OlexSys, GUI svn.r6264)
;
_audit_update_record
;
2022-09-06 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6231(3)
_cell_length_b                   8.2700(2)
_cell_length_c                   24.4235(4)
_cell_measurement_reflns_used    36027
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.342
_cell_measurement_theta_min      1.668
_cell_volume                     3357.57(12)
_computing_cell_refinement       SMART
_computing_data_collection       SMART,(Bruker,2000)
_computing_data_reduction        SAINT(Bruker,2000)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36027
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.9972
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1615.910
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.6311
_refine_diff_density_min         -0.8677
_refine_diff_density_rms         0.1058
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.034(7)
_refine_ls_d_res_high            0.8302
_refine_ls_d_res_low             12.2118
_refine_ls_goodness_of_fit_ref   1.0722
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    46
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6110
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0722
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+6.2130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.1857
_reflns_Friedel_coverage         0.995
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              29
_reflns_limit_l_min              -29
_reflns_number_gt                5409
_reflns_number_total             6110
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2dt01780f2.cif
_cod_data_source_block           ZHX3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     ' P 2c -2ac'
_cod_database_code               7711219
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.76(3)
 0.24(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b), C8(H8a,H8b)
3.b Me refined with riding coordinates:
 C20(H20a,H20b,H20c), C23(H23a,H23b,H23c), C21(H21a,H21b,H21c), C10(H10a,H10b,
 H10c)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C2(H2a), C17(H17), C1(H1a), C4(H4), C13(H13), C7(H7), C3(H3),
 C12(H12), C14(H14)
3.d Tetrahedral OH refined with riding coordinates:
 O1(H1), O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'