Exploring a new dinuclear Fe(iii) complex for the fixation of atmospheric CO2 and optical recognition of nano-molar levels of Zn2+ ions
Taniya, Seikh; Khanra, Somnath; Ta, Sabyasachi; Chatterjee, Sudeshna; Salam, Noor; Das, Debasis; RSC Advances 10 (2020) 22284–22290; doi:10.1039/D0RA01698E

data_7240680
_publ_section_title
;
 Exploring a new dinuclear Fe(iii) complex for the fixation of atmospheric
 CO2 and optical recognition of nano-molar levels of Zn2+ ions
;
_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              22284
_journal_page_last               22290
_journal_paper_doi               10.1039/D0RA01698E
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C54 H54 Fe2 N6 O12'
_chemical_formula_sum            'C54 H54 Fe2 N6 O12'
_chemical_formula_weight         1089.73
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-09-06 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                104.859(3)
_cell_angle_beta                 104.285(3)
_cell_angle_gamma                117.418(3)
_cell_formula_units_Z            2
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_cell_measurement_theta_min      3.371
_cell_volume                     2639.0(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
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_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.1007
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_point_group_measured_fraction_full 0.964
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_diffrn_reflns_theta_full        25.161
_diffrn_reflns_theta_max         25.161
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_exptl_absorpt_coefficient_mu    0.617
_exptl_crystal_colour            BLACK
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_exptl_crystal_description       BLOCK
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_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1708
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_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^)+(0.0445P)^2^+13.1387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                4584
_reflns_number_total             9457
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra01698e2.cif
_cod_data_source_block           ST11
_cod_depositor_comments          'Adding full bibliography for 7240680.cif.'
_cod_database_code               7240680
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              82850