Coordination of tetradentate X2N2 (X = P, S, O) ligands to iron(II) metal center and catalytic application in the transfer hydrogenation of ketones
Buchard, Antoine; Heuclin, Hadrien; Auffrant, Audrey; Le Goff, Xavier F.; Le Floch, Pascal; Dalton Transactions  (2009) 1659–1667; doi:10.1039/b816439h

data_7000605
_publ_section_title
;
 Coordination of tetradentate X2N2 (X = P, S, O) ligands to iron(II)
 metal center and catalytic application in the transfer hydrogenation
 of ketones
;
_journal_coden_ASTM              DTARAF
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1659
_journal_page_last               1667
_journal_paper_doi               10.1039/b816439h
_journal_year                    2009
_chemical_formula_moiety         'C52 H48 Cl2 Fe N2 P4,1.5(C4 H8 O),C H2 Cl2'
_chemical_formula_sum            'C59 H62 Cl4 Fe N2 O1.5 P4'
_chemical_formula_weight         1144.64
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.424(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.269(1)
_cell_length_b                   15.077(1)
_cell_length_c                   19.211(1)
_cell_measurement_reflns_used    26666
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     10504.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  KappaCCD
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34140
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.8907
_exptl_absorpt_correction_T_min  0.7786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.499
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         13547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0551
_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^)+(0.1007P)^2^+8.2237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                9652
_reflns_number_total             13547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B816439H.txt
_cod_data_source_block           ab774
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C2/c '
_cod_original_formula_sum        'C59 H62 Cl4 Fe N2 O1.50 P4'
_cod_database_code               7000605