Structure of a Terbium(III)-Quinizarine Complex: The First Crystallographic Model for Metalloanthracyclines
Massimo Di Vaira; Pierluigi Orioli; Francesca Piccioli; Bruno Bruni; Luigi Messori; Inorganic Chemistry 42 (2003) 3157–3159; doi:10.1021/ic034020o

data_4313661
_publ_contact_author
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P. Orioli 
V. della Lastruccia 3, 50019 Sesto fiorentino (Firenze), Italy
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_publ_contact_author_email       pierluigi.orioli@unifi.it
_publ_contact_author_fax         '++39 055 4573385'
_publ_contact_author_phone       '++39 055 4573272'
_publ_section_title
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 Structure of a Terbium(III)-Quinizarine Complex: The First
 Crystallographic Model for Metalloanthracyclines
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3157
_journal_page_last               3159
_journal_paper_doi               10.1021/ic034020o
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C28 H27 O21 S2 Tb'
_chemical_formula_weight         922.54
_chemical_name_systematic
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 Terbium(III) quinizarine-2-sulphonate hexahydrate
;
_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                97.470(10)
_cell_angle_beta                 90.640(10)
_cell_angle_gamma                94.650(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6580(10)
_cell_length_b                   10.5270(10)
_cell_length_c                   17.7630(10)
_cell_measurement_reflns_used    896
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      55.0
_cell_measurement_theta_min      4.6
_cell_volume                     1599.6(3)
_computing_cell_refinement       'SAINT, Bruker-AXS software'
_computing_data_collection       'SMART, Bruker-AXS software'
_computing_data_reduction        'SAINT, Bruker-AXS software'
_computing_molecular_graphics    'ORTEP, Johnson; Farrugia'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR97, Giacovazzo et al.'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'CCD Bruker-AXS platform'
_diffrn_radiation_monochromator  'Goebel mirrors'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_av_sigmaI/netI    0.1887
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5024
_diffrn_reflns_theta_max         55.77
_diffrn_reflns_theta_min         4.25
_exptl_absorpt_coefficient_mu    12.948
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   'empirical, SADABS'
_exptl_crystal_colour            light_violet
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_description       'elongated tablet'
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.541
_refine_diff_density_min         -3.359
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.970
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         3202
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      0.955
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_obs          0.0967
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1747P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2657
_refine_ls_wR_factor_obs         0.2313
_reflns_number_observed          1995
_reflns_number_total             3202
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic034020osi20030110_070134.cif
_cod_data_source_block           TerbiumQzS
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1747P)^2^+0.0000P] 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^)+(0.1747P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4313661