Use of 1,10-phenanthroline in diiron dithiolate derivatives related to the [Fe-Fe] hydrogenase active site.
Orain, Pierre-Yves; Capon, Jean-François; Kervarec, Nelly; Gloaguen, Frédéric; Pétillon, François; Pichon, Roger; Schollhammer, Philippe; Talarmin, Jean; Dalton transactions (Cambridge, England : 2003)  (2007) 3754–3756; doi:10.1039/b709287c

data_7006142
_publ_section_title
;
 Use of 1,10-phenanthroline in diiron dithiolate derivatives related to
 the [Fe-Fe] hydrogenase active site.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3754
_journal_page_last               3756
_journal_paper_doi               10.1039/b709287c
_journal_year                    2007
_chemical_formula_sum            'C19 H14 Fe2 N2 O4 S2'
_chemical_formula_weight         510.14
_chemical_name_common            pdt-phen
_chemical_name_systematic
;
pdt-phen
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
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_audit_creation_date             2007-05-02T16:07:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.196(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8778(10)
_cell_length_b                   7.5150(6)
_cell_length_c                   18.8451(13)
_cell_measurement_reflns_used    9548
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      32.9753
_cell_measurement_theta_min      2.9157
_cell_volume                     1921.0(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'Sapphire 2 (CCD)'
_diffrn_measured_fraction_theta_full 0.93
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device_type  'X-CALIBUR-2 CCD 4-circle diffractometer'
_diffrn_measurement_method
;
omega-scans with kappa -79 deg (chi -58.3 deg), phi 0, 90, 180, 270 deg
;
_diffrn_orient_matrix_UB_11      0.0283258937
_diffrn_orient_matrix_UB_12      -0.0570070313
_diffrn_orient_matrix_UB_13      0.0263518364
_diffrn_orient_matrix_UB_21      -0.032518922
_diffrn_orient_matrix_UB_22      0.0167362882
_diffrn_orient_matrix_UB_23      0.023628804
_diffrn_orient_matrix_UB_31      -0.0295374239
_diffrn_orient_matrix_UB_32      -0.0731369049
_diffrn_orient_matrix_UB_33      -0.0151546347
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21452
_diffrn_reflns_theta_full        33.08
_diffrn_reflns_theta_max         33.08
_diffrn_reflns_theta_min         2.92
_diffrn_standards_interval_count 50
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.62103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                4277
_reflns_number_total             6785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709287c.txt
_cod_data_source_block           pdtphen
_cod_original_cell_volume        1921.0(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7006142