Comparison of two water oxidation electrocatalysts by copper or zinc supermolecule complexes based on porphyrin ligand
Huang, Zhaodi; Zhang, Meixi; Lin, Huan; Ding, Shuo; Dong, Bin; Liu, Di; Wang, Hong; Dai, Fangna; Sun, Daofeng; RSC Advances 8 (2018) 40054–; doi:10.1039/C8RA08338J

data_7231910
_publ_section_title
;
 Comparison of two water oxidation electrocatalysts by copper or zinc
 supermolecule complexes based on porphyrin ligand
;
_journal_issue                   70
_journal_name_full               'RSC Advances'
_journal_page_first              40054
_journal_paper_doi               10.1039/C8RA08338J
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C48 H24 N8 Zn'
_chemical_formula_sum            'C48 H24 N8 Zn'
_chemical_formula_weight         778.12
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-06-29
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2017-05-01 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.777(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7858(3)
_cell_length_b                   9.3797(2)
_cell_length_c                   21.3172(5)
_cell_measurement_reflns_used    4123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2220
_cell_measurement_theta_min      3.2720
_cell_volume                     1922.15(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega    3.00   92.00   1.0000   38.1700
omega____ theta____ kappa____ phi______ frames
    -       18.9813   38.0000 -120.0000 89

  2 omega  -11.00   54.00   1.0000   38.1700
omega____ theta____ kappa____ phi______ frames
    -       18.9813  -99.0000   60.0000 65

  3 omega  -90.00  -47.00   1.0000   38.1700
omega____ theta____ kappa____ phi______ frames
    -      -19.1376  154.0000 -167.0000 43

  4 omega  -57.00  -31.00   1.0000   38.1700
omega____ theta____ kappa____ phi______ frames
    -      -19.1376  -19.0000   30.0000 26

  5 omega   -9.00   17.00   1.0000   38.1700
omega____ theta____ kappa____ phi______ frames
    -      -19.1376  -19.0000   30.0000 26

  6 omega  -48.00  -17.00   1.0000   38.1700
omega____ theta____ kappa____ phi______ frames
    -      -19.1376  -72.0000  -41.4820 31
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0077466000
_diffrn_orient_matrix_UB_12      0.0107172000
_diffrn_orient_matrix_UB_13      -0.0334268000
_diffrn_orient_matrix_UB_21      -0.0143206000
_diffrn_orient_matrix_UB_22      0.0731449000
_diffrn_orient_matrix_UB_23      0.0041138000
_diffrn_orient_matrix_UB_31      0.0719737000
_diffrn_orient_matrix_UB_32      0.0157599000
_diffrn_orient_matrix_UB_33      0.0037336000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9188
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.03
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+1.4528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                3263
_reflns_number_total             3927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ra08338j2.cif
_cod_data_source_block           ww-1909
_cod_database_code               7231910
_chemical_oxdiff_formula         'C H O N Zn'
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C1B(H1B), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C18(H18), C21(H21)
;
_olex2_submission_special_instructions 'No special instructions were received'