The employment of a hydrophilic tris(morpholino)phosphine ligand in diiron propane-1,3-dithiolate complexes for potentially water-soluble iron-only hydrogenase active-site mimics
Gao, Shang; Guo, Hongling; Peng, Xiaojun; Zhao, Xing; Duan, Qian; Liang, Qingcheng; Jiang, Dayong; New Journal of Chemistry 37 (2013) 1437–; doi:10.1039/c3nj41058g

data_7053218
_publ_section_title
;
 The employment of a hydrophilic tris(morpholino)phosphine ligand in
 diiron propane-1,3-dithiolate complexes for potentially water-soluble
 iron-only hydrogenase active-site mimics
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1437
_journal_paper_doi               10.1039/c3nj41058g
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C31 H54 Fe2 N6 O10 P2 S2'
_chemical_formula_sum            'C31 H54 Fe2 N6 O10 P2 S2'
_chemical_formula_weight         908.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-01-16 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.000(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.4950(19)
_cell_length_b                   9.2581(7)
_cell_length_c                   16.7981(12)
_cell_measurement_reflns_used    1591
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.90
_cell_measurement_theta_min      2.31
_cell_volume                     4110.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10537
_diffrn_reflns_theta_full        19.12
_diffrn_reflns_theta_max         19.12
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.9283
_exptl_absorpt_correction_T_min  0.8337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         3354
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0828P)^2^+8.4718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                2381
_reflns_number_total             3354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj41058g.txt
_cod_data_source_block           good
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7053218