Catecholate/Salicylate Heteropodands: Demonstration of a Catecholate to Salicylate Coordination Change1
Seth M. Cohen; Kenneth N. Raymond; Inorganic Chemistry 39 (2000) 3624–3631; doi:10.1021/ic990608c

data_4321212
_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
;
 Catecholate/Salicylate Heteropodands: Demonstration of a Catecholate to
 Salicylate Coordination Change1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3624
_journal_page_last               3631
_journal_paper_doi               10.1021/ic990608c
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        synthetic
_chemical_formula_sum            'C54 H50 Fe2 N8 Na4 O16'
_chemical_formula_weight         1270.68
_chemical_name_common            'Ferric Trencamsam'
_chemical_name_systematic
; 
Ferric[(2-hydroxybenzoyl-2-aminoethyl)-
bis(2,3-dihydroxybenzoyl-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                94.5130(10)
_cell_angle_beta                 105.8670(10)
_cell_angle_gamma                94.3320(10)
_cell_formula_units_Z            1
_cell_length_a                   11.3307(6)
_cell_length_b                   12.5479(7)
_cell_length_c                   15.5153(8)
_cell_measurement_reflns_used    5922
_cell_measurement_temperature    137(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      1.37
_cell_volume                     2104.4(2)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SAINT'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      137(2)
_diffrn_measurement_device       'Siemens SAINT'
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8886
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_description       'Transparent blocks'
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.175
_refine_ls_goodness_of_fit_obs   1.179
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         5921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_restrained_S_obs      1.179
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_obs          0.0778
_refine_ls_shift/esd_max         0.379
_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+12.5444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1873
_refine_ls_wR_factor_obs         0.1707
_reflns_number_observed          4971
_reflns_number_total             5922
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990608c_1.cif
_cod_data_source_block           Fe[TRENCAMSAM]Na2
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+12.5444P] 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^)+(0.0399P)^2^+12.5444P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321212