Phosphine-ligated dinitrosyl iron complexes for redox-controlled NO release.
Wittkamp, F.; Nagel, C.; Lauterjung, P.; Mallick, B.; Schatzschneider, U.; Apfel, U.-P.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10271–10279; doi:10.1039/c6dt01209d

data_7040196
_publ_section_title
;
 Phosphine-ligated dinitrosyl iron complexes for redox-controlled NO
 release.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10271
_journal_page_last               10279
_journal_paper_doi               10.1039/c6dt01209d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C26 H26 Fe N2 O2 P2'
_chemical_formula_sum            'C26 H26 Fe N2 O2 P2'
_chemical_formula_weight         516.28
_chemical_name_common            (MePPh2)2[Fe(NO)2]
_chemical_name_systematic        (MePPh2)2[Fe(NO)2]
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-22 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   15.8429(4)
_cell_length_b                   16.3266(5)
_cell_length_c                   38.8855(13)
_cell_measurement_reflns_used    21423
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.1700
_cell_measurement_theta_min      3.1700
_cell_volume                     10058.2(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            136062
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4288
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+9.4879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                7144
_reflns_number_total             8840
_reflns_threshold_expression     >2sigma(I)
_publcif_datablock.id            {8ef47d66-3ee7-4a17-a051-3ab6b98a76ac}
_cod_data_source_file            c6dt01209d2.cif
_cod_data_source_block           fw49
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               7040196
_cell_oxdiff_length_a            15.8421(4)
_cell_oxdiff_length_b            16.3287(5)
_cell_oxdiff_length_c            38.8825(11)
_cell_oxdiff_angle_alpha         90.001(2)
_cell_oxdiff_angle_beta          90.067(2)
_cell_oxdiff_angle_gamma         89.999(2)
_cell_oxdiff_volume              10058.1(5)
_cell_oxdiff_measurement_reflns_used 21423