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_7711217
_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_formula_moiety         'C20 H20 Cl2 Co N8 O4, 2[CH4O]'
_chemical_formula_sum            'C22 H28 Cl2 Co N8 O6'
_chemical_formula_weight         630.356
_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             2022-09-02
_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                86.849(4)
_cell_angle_beta                 75.453(4)
_cell_angle_gamma                62.022(6)
_cell_formula_units_Z            1
_cell_length_a                   8.2052(5)
_cell_length_b                   8.6632(5)
_cell_length_c                   11.9123(4)
_cell_measurement_reflns_used    4753
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.2580
_cell_measurement_theta_min      3.8440
_cell_volume                     721.87(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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 0.9729
_diffrn_measured_fraction_theta_max 0.9250
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.9729
_diffrn_reflns_Laue_measured_fraction_max 0.9250
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6604
_diffrn_reflns_point_group_measured_fraction_full 0.9729
_diffrn_reflns_point_group_measured_fraction_max 0.9250
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         75.51
_diffrn_reflns_theta_min         5.80
_exptl_absorpt_coefficient_mu    6.800
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       block
_exptl_crystal_F_000             324.611
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.4712
_refine_diff_density_min         -0.7965
_refine_diff_density_rms         0.0925
_refine_ls_d_res_high            0.7962
_refine_ls_d_res_low             7.6300
_refine_ls_goodness_of_fit_ref   1.0517
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    17
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0517
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1230P)^2^+0.1786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1702
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -9
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2589
_reflns_number_total             2763
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2dt01780f2.cif
_cod_data_source_block           0725-luo2
_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_formula_sum        'C22 H28 Cl2 Co1 N8 O6'
_cod_database_code               7711217
_olex2_refinement_description
;
1. 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
2. Others
 Fixed Sof: O3(0.5) O33(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b)
3.b Me refined with riding coordinates:
 C10(H10a,H10b,H10c)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C1(H1), C4(H4), C2(H2)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 39 electrons were 
found in a volume of 184\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 2[CH4O] per Formula Unit 
which account for 36 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'