Reductive Coupling of Nitrogen Monoxide (.NO) Facilitated by Heme/Copper Complexes
Jun Wang; Mark P. Schopfer; Simona C. Puiu; Amy A. N. Sarjeant; Kenneth D. Karlin; Inorganic Chemistry 49 (2010) 1404–1419; doi:10.1021/ic901431r

data_4314746
_publ_section_title
;
 Reductive Coupling of Nitrogen Monoxide (.NO) Facilitated by Heme/Copper
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1404
_journal_page_last               1419
_journal_paper_doi               10.1021/ic901431r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C52 H36 F8 Fe N4 O2, 2(C4 H8 O), F6 Sb'
_chemical_formula_sum            'C60 H52 F14 Fe N4 O4 Sb'
_chemical_formula_weight         1336.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Tue Dec 11 11:06:54 2007'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.782(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0838(2)
_cell_length_b                   28.9427(6)
_cell_length_c                   11.7757(3)
_cell_measurement_reflns_used    20714
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.8812
_cell_measurement_theta_min      3.8064
_cell_volume                     3351.60(13)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_publication_material  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_refinement  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 15.9890
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' omega phi scans'
_diffrn_orient_matrix_UB_11      -0.0539797764
_diffrn_orient_matrix_UB_12      -0.0032648979
_diffrn_orient_matrix_UB_13      -0.0493034693
_diffrn_orient_matrix_UB_21      -0.0123447278
_diffrn_orient_matrix_UB_22      0.0241294624
_diffrn_orient_matrix_UB_23      -0.0025723591
_diffrn_orient_matrix_UB_31      0.0461352166
_diffrn_orient_matrix_UB_32      0.0026085963
_diffrn_orient_matrix_UB_33      -0.0370714845
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44874
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_diffrn_reflns_theta_max         29.13
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_diffrn_source_power             2
_diffrn_source_voltage           50
_diffrn_standards_interval_count 2
_diffrn_standards_interval_time  50
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.8512
_exptl_crystal_size_mid          0.3479
_exptl_crystal_size_min          0.1684
_platon_squeeze_details
;
;
_refine_diff_density_max         0.988
_refine_diff_density_min         -2.267
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         9137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+18.3351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                7395
_reflns_number_total             9137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901431r_si_002.cif
_cod_data_source_block           x0414
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314746
_audit_creation_method_reference
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_cell_measurement_resolution_max 0.69
_jhu_your_name_here              'Dr. Amy A Sarjeant'
_jhu_your_lab_here               'NCB 240'
_jhu_your_phone_number_here      x6-8569
_jhu_your_email_here             xray@jhu.edu
_jhu_institutional_source        'Karlin Lab'
_jhu_submitting_scientist        'Jun Wang'
_jhu_scientist_phone             x6-7937
_jhu_scientist_email             jun.wang@jhu.edu
_jhu_identifying_number          x0414
_jhu_xray_labbook                II-100
_jhu_crystalization_labbook      p148
_jhu_crystalization_solvent      'Tetrahydrofuran, Pentane'
_jhu_crystalization_method
;
;
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              3