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_4321213
_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_formula_sum            'C27 H30 Al Br Cl N4 O8'
_chemical_formula_weight         680.89
_chemical_name_common            'Triprotonated Aluminum Trencamsam'
_chemical_name_systematic
; 
Aluminum(III)[(2-hydroxy-benzoyl-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                109.1420(10)
_cell_angle_beta                 104.3270(10)
_cell_angle_gamma                103.6360(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5475(4)
_cell_length_b                   12.1681(4)
_cell_length_c                   12.5094(4)
_cell_measurement_reflns_used    5034
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      1.84
_cell_volume                     1509.38(9)
_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      170(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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7209
_diffrn_reflns_theta_max         25.85
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_correction_T_min  0.8176
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       'Transparent blocks'
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.167
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         5033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_restrained_S_obs      1.122
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_obs          0.0450
_refine_ls_shift/esd_max         -1.018
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+2.5539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1208
_refine_ls_wR_factor_obs         0.1079
_reflns_number_observed          4408
_reflns_number_total             5034
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990608c_2.cif
_cod_data_source_block           Al[TRENCAMSAM]H3
_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^)+(0.0363P)^2^+2.5539P] 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^)+(0.0363P)^2^+2.5539P] 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               4321213