Electronic Structure of Four-Coordinate Iron(I) Complex Supported by a Bis(phosphaethenyl)pyridine Ligand
Yumiko Nakajima; Yoshihide Nakao; Shigeyoshi Sakaki; Yoshinori Tamada; Teruo Ono; Fumiyuki Ozawa; Journal of the American Chemical Society 132 (2010) 9934–9936; doi:10.1021/ja102009n

data_4102690
_publ_contact_author_address
;
International Research Center for Elements Science (IRCELS)
Institute for Chemical Research
Kyoto University
Gokasho Uji, Kyoto
611-0011
Japan
;
_publ_contact_author_email       ozawa@scl.kyoto-u.ac.jp
_publ_contact_author_name        'Fumiyuki Ozawa'
_publ_section_title
;
 Electronic Structure of Four-Coordinate Iron(I) Complex Supported by a
 Bis(phosphaethenyl)pyridine Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9934
_journal_page_last               9936
_journal_paper_doi               10.1021/ja102009n
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C61 H77 Br2 Fe N P2'
_chemical_formula_weight         1101.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2bc -2c'
_symmetry_space_group_name_H-M   'P c 21 b'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.304(6)
_cell_length_b                   24.020(15)
_cell_length_c                   27.949(18)
_cell_measurement_temperature    283(2)
_cell_volume                     6246(7)
_computing_cell_refinement       'Rigaku AFC10/Saturn 70 CCD'
_computing_data_collection       'Rigaku AFC10/Saturn 70 CCD'
_computing_data_reduction        'Rigaku AFC10/Saturn 70 CCD'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'ORTEP3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      283(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.1827
_diffrn_reflns_av_sigmaI/netI    0.2218
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            43275
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  0.8559
_exptl_absorpt_correction_T_min  0.6193
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         13954
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.2277
_refine_ls_R_factor_gt           0.1064
_refine_ls_shift/su_max          0.173
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1040P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2273
_refine_ls_wR_factor_ref         0.2968
_reflns_number_gt                5155
_reflns_number_total             13954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja102009n_si_001.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4102690