Hydride Attack on a Coordinated Ferric Nitrosyl: Experimental and DFT Evidence for the Formation of a Heme Model-HNO Derivative.
Abucayon, Erwin G.; Khade, Rahul L.; Powell, Douglas R.; Zhang, Yong; Richter-Addo, George B; Journal of the American Chemical Society 138 (2016) 104–107; doi:10.1021/jacs.5b12008

data_4129936
_publ_section_title
;
 Hydride Attack on a Coordinated Ferric Nitrosyl: Experimental and DFT
 Evidence for the Formation of a Heme Model-HNO Derivative.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              104
_journal_page_last               107
_journal_paper_doi               10.1021/jacs.5b12008
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C40 H50 Fe N7 O, C F3 O3 S, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C41.5 H51 Cl F3 Fe N7 O4 S'
_chemical_formula_weight         892.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
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_cell_angle_alpha                98.2007(15)
_cell_angle_beta                 105.5290(15)
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_cell_formula_units_Z            2
_cell_length_a                   8.8510(9)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.40
_cell_volume                     2099.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0481
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_diffrn_reflns_Laue_measured_fraction_full 0.991
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.319
_exptl_absorpt_coefficient_mu    0.537
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            red
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_exptl_crystal_description       block
_exptl_crystal_F_000             934
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_refine_ls_restrained_S_all      0.982
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_refine_ls_R_factor_gt           0.0383
_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^)+(0.0500P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7918
_reflns_number_total             9360
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b12008_si_002.cif
_cod_data_source_block           15021
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'C41.50 H51 Cl F3 Fe N7 O4 S'
_cod_database_code               4129936
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.822
_shelx_res_checksum              811
_shelx_hkl_checksum              25823