A Novel Salicylate-Based Macrobicycle with a "Split Personality"
Seth M. Cohen; Stéphane Petoud; Kenneth N. Raymond; Inorganic Chemistry 38 (1999) 4522–4529; doi:10.1021/ic990411k

data_4322283
_publ_contact_author
;
      Kenneth N. Raymond
      Department of Chemistry
      University of California
      Berkeley
      CA 94720-1460
      USA
;
_publ_contact_author_email       raymond@garnet.berkeley.edu
_publ_contact_author_fax         '1 510 4865283'
_publ_contact_author_phone       '1 510 6427219'
_publ_section_title
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 A Novel Salicylate-Based Macrobicycle with a "Split Personality"
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4522
_journal_page_last               4529
_journal_paper_doi               10.1021/ic990411k
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        synthetic
_chemical_formula_sum            'C35.5 H41 Fe N7 O10'
_chemical_formula_weight         781.60
_chemical_name_common            'Ferric TRENIAM'
_chemical_name_systematic
;
Ferric(III)[tris(2-hydroxyisophthalylmethylamide)-2-aminoethyl]amine
;
_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
_cell_angle_alpha                83.1460(10)
_cell_angle_beta                 88.5310(10)
_cell_angle_gamma                85.2820(10)
_cell_formula_units_Z            4
_cell_length_a                   12.0203(4)
_cell_length_b                   12.6996(4)
_cell_length_c                   24.6435(8)
_cell_measurement_reflns_used    9137
_cell_measurement_temperature    171(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      1.62
_cell_volume                     3721.9(2)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL XP'
_computing_publication_material  'Siemens SHELXTL XL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      171(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       '\w 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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12655
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange-red
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       'Transparent plates'
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.156
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         9137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_obs          0.0568
_refine_ls_shift/esd_max         -0.071
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+12.2332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1487
_refine_ls_wR_factor_obs         0.1264
_reflns_number_observed          7509
_reflns_number_total             9140
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990411k_3.cif
_cod_data_source_block           Fe[TRENIAM]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+12.2332P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+12.2332P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C35.50 H41 Fe N7 O10'
_cod_database_code               4322283