Synthesis and Characterization of Iron(II) Quinaldate Complexes
Dylan T. Houghton; Nicholas W. Gydesen; Navamoney Arulsamy; Mark P. Mehn; Inorganic Chemistry 49 (2010) 879–887; doi:10.1021/ic901464b

data_4314630
_publ_section_title
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 Synthesis and Characterization of Iron(II) Quinaldate Complexes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              879
_journal_page_last               887
_journal_paper_doi               10.1021/ic901464b
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C78 H78 Fe3 N12 O18'
_chemical_formula_sum            'C78 H78 Fe3 N12 O18'
_chemical_formula_weight         1639.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.557(1)
_cell_angle_beta                 87.301(1)
_cell_angle_gamma                73.295(1)
_cell_formula_units_Z            1
_cell_length_a                   10.4573(2)
_cell_length_b                   13.2512(3)
_cell_length_c                   14.1832(3)
_cell_measurement_reflns_used    9237
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.74
_cell_measurement_theta_min      2.52
_cell_volume                     1876.16(7)
_computing_cell_refinement       'Bruker SMART (Bruker, 2001)'
_computing_data_collection       'Bruker SMART (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL V. 6.10 (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL V. 6.10 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34351
_diffrn_reflns_theta_full        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.9509
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular_plate
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         12815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+0.4943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                9447
_reflns_number_total             12815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901464b_si_002_3.cif
_cod_data_source_block           nwg05
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4314630