Iron Complexes Derived from {nacnac-(CH2py)2}(-) and {nacnac-(CH2py)(CHpy)}(n) Ligands: Stabilization of Iron(II) via Redox Noninnocence.
Williams, Valerie A.; Wolczanski, Peter T.; Sutter, Jörg; Meyer, Karsten; Lobkovsky, Emil B.; Cundari, Thomas R.; Inorganic chemistry 53 (2014) 4459–4474; doi:10.1021/ic5001123

data_4338207
_publ_section_title
;
 Iron Complexes Derived from {nacnac-(CH2py)2}(-) and
 {nacnac-(CH2py)(CHpy)}(n) Ligands: Stabilization of Iron(II) via Redox
 Noninnocence.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4459
_journal_page_last               4474
_journal_paper_doi               10.1021/ic5001123
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C30 H31 Fe N4 P'
_chemical_formula_sum            'C30 H31 Fe N4 P'
_chemical_formula_weight         534.41
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.8790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4724(6)
_cell_length_b                   10.0996(3)
_cell_length_c                   14.5690(5)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      33.92
_cell_measurement_theta_min      2.86
_cell_volume                     2515.85(14)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_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      193(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15608
_diffrn_reflns_theta_full        30.75
_diffrn_reflns_theta_max         34.40
_diffrn_reflns_theta_min         2.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.8196
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         7723
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                7270
_reflns_number_total             7723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5001123_si_002.cif
_cod_data_source_block           vw20_{nn(PM)(PI)}Fe(PMePh2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338204--4338207.cif.
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_cod_original_sg_symbol_H-M      C2
_cod_database_code               4338207