Iron(II) Complexes of 2-Mercaptopyridine as Rubredoxin Site Analogues
Halder, Partha; Ghorai, Santanu; Banerjee, Sridhar; Mondal, Biswajit; Rana, Atanu; Dalton Trans.  (2017) –; doi:10.1039/C7DT02645E

data_7044186
_publ_section_title
;
 Iron(II) Complexes of 2-Mercaptopyridine as Rubredoxin Site Analogues
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02645E
_journal_year                    2017
_chemical_formula_sum            'C20 H20 Cl2 Fe N4 O8 S4'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-05-25 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0396
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_l_max       22
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.789
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_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       needle
_exptl_crystal_F_000             2848
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_exptl_crystal_size_mid          0.080
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_refine_diff_density_max         0.317
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+14.1857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4283
_reflns_number_total             5580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02645e2.cif
_cod_data_source_block           PH151116_a
_cod_original_cell_volume        5830(3)
_cod_database_code               7044186
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.950
_shelxl_version_number           2014/6
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