Complementary Dynamic Assembly around an Iron(III) Cation
Galina Melman; Pavan Vimal; Artem Melman; Inorganic Chemistry 48 (2009) 8662–8664; doi:10.1021/ic901151n

data_4303193
_publ_section_title
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Complementary Dynamic Assembly around an Iron(III) Cation
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8662
_journal_page_last               8664
_journal_paper_doi               10.1021/ic901151n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C20 H32 Fe N13 O5, C H4 O, H2 O'
_chemical_formula_sum            'C21 H38 Fe N13 O7'
_chemical_formula_weight         640.49
_chemical_name_systematic
; 
 ? 
;
_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                95.8510(10)
_cell_angle_beta                 96.0000(10)
_cell_angle_gamma                106.7240(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6483(8)
_cell_length_b                   11.8919(10)
_cell_length_c                   13.3296(11)
_cell_measurement_reflns_used    6413
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.21
_cell_volume                     1442.6(2)
_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(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16483
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.9275
_exptl_absorpt_correction_T_min  0.8719
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'Face-Indexed Absorption Correction, Bruker-XPREP'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.454
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0886P)^2^+1.4961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                5426
_reflns_number_total             6237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901151n_si_002.cif
_cod_data_source_block           artem2lm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_database_code               4303193