A dinuclear iron complex as an efficient electrocatalyst for homogeneous water oxidation reaction
Karim, Suhana; Chakraborty, Aratrika; Samanta, Debabrata; Zangrando, Ennio; Ghosh, Totan; Das, Debasis; Catalysis Science & Technology 10 (2020) 2830–2837; doi:10.1039/D0CY00011F

data_1557658
_publ_section_title
;
 A dinuclear iron complex as an efficient electrocatalyst for homogeneous
 water oxidation reaction
;
_journal_issue                   9
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              2830
_journal_page_last               2837
_journal_paper_doi               10.1039/D0CY00011F
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety
'C32 H34 Cl2 Fe2 N6 O7, 2(Fe Cl4), 2(C2 H6 O)'
_chemical_formula_sum            'C36 H46 Cl10 Fe4 N6 O9'
_chemical_formula_weight         1284.69
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-11 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
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_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1046
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_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18516
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         2.127
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       needle
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.163
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_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.740
_refine_diff_density_min         -0.746
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5264
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0867
_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^)+(0.0609P)^2^+35.8837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2273
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4383
_reflns_number_total             5264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cy00011f2.cif
_cod_data_source_block           shelx
_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 

 Adding full bibliography for 1557658--1557659.cif.

 Adding full bibliography for 1557658--1557659.cif.
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_cod_original_cell_volume        2496.0(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557658
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              63131