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_7044184
_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            'C23 H22 Cl2 F6 Fe N4 O6 S6'
_chemical_formula_weight         883.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
_cell_angle_beta                 112.958(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   27.983(4)
_cell_length_c                   12.851(2)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.08
_cell_measurement_theta_min      2.21
_cell_volume                     3508.5(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.876
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37048
_diffrn_reflns_point_group_measured_fraction_full 0.876
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_coefficient_mu    1.015
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_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.060
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_exptl_transmission_factor_max   .970
_exptl_transmission_factor_min   .930
_refine_diff_density_max         0.408
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+5.3281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4499
_reflns_number_total             5565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02645e2.cif
_cod_data_source_block           PH27913
_cod_database_code               7044184
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.970
_shelxl_version_number           2014/6
_shelx_res_checksum              97801