Zn and Co redox active coordination polymers as efficient electrocatalysts.
Shekurov, Ruslan; Khrizanforova, Vera; Gilmanova, Leysan; Khrizanforov, Mikhail; Miluykov, Vasily; Kataeva, Olga; Yamaleeva, Zilya; Burganov, Timur; Gerasimova, Tatiana; Khamatgalimov, Airat; Katsyuba, Sergey; Kovalenko, Valeri; Krupskaya, Yulia; Kataev, Vladislav; Büchner, Bernd; Bon, Volodymyr; Senkovska, Irena; Kaskel, Stefan; Gubaidullin, Aidar; Sinyashin, Oleg; Budnikova, Yulia; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3601–3609; doi:10.1039/c8dt04618b

data_7048682
_publ_section_title
;
 Zn and Co redox active coordination polymers as efficient
 electrocatalysts.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3601
_journal_page_last               3609
_journal_paper_doi               10.1039/c8dt04618b
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C10 H10 Fe O4 P2 Zn'
_chemical_formula_sum            'C10 H10 Fe O4 P2 Zn'
_chemical_formula_weight         377.34
_space_group_crystal_system      tetragonal
_space_group_IT_number           91
_space_group_name_Hall           'P 4w 2c'
_space_group_name_H-M_alt        'P 41 2 2'
_symmetry_space_group_name_Hall  'P 4w 2c'
_symmetry_space_group_name_H-M   'P 41 2 2'
_atom_sites_solution_hydrogens   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc20h4l8
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-09 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2537(12)
_cell_length_b                   8.2537(12)
_cell_length_c                   18.659(4)
_cell_measurement_reflns_used    2601
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.48
_cell_volume                     1271.1(4)
_computing_cell_refinement       'APEX3 v2016.5-0'
_computing_data_collection       'APEX3 v2016.5-0'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_molecular_graphics    'MERCURY 3.10.1 (Macrae, 2018)'
_computing_publication_material  'enCIFer (Allen et al. 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3369
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.618
_diffrn_reflns_theta_min         2.698
_exptl_absorpt_coefficient_mu    3.279
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker 2007'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 346 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0510
_reflns_Friedel_coverage         0.571
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                1051
_reflns_number_total             1194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04618b2.cif
_cod_data_source_block           mil9
_cod_depositor_comments
'Adding full bibliography for 7048681--7048683.cif.'
_cod_original_cell_volume        1271.1(5)
_cod_database_code               7048682
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.590
_shelx_estimated_absorpt_t_max   0.694
_shelx_res_checksum              69426