A Thiazole-containing Tripodal Ligand: Synthesis, Characterization, and Interactions with Metal Ions and Matrix Metalloproteinases
Hongshan He; Douglas P. Linder; Kenton R. Rodgers; Indrani Chakraborty; Atta M. Arif; Inorganic Chemistry 43 (2004) 2392–2401; doi:10.1021/ic034811q

data_4310778
_publ_section_title
;
 A Thiazole-containing Tripodal Ligand: Synthesis, Characterization, and
 Interactions with Metal Ions and Matrix Metalloproteinases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2392
_journal_page_last               2401
_journal_paper_doi               10.1021/ic034811q
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C18 H23 Ca Cl2 N7 O9 S3'
_chemical_formula_weight         688.59
_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                87.8463(13)
_cell_angle_beta                 82.3860(15)
_cell_angle_gamma                70.7546(14)
_cell_formula_units_Z            2
_cell_length_a                   9.4379(2)
_cell_length_b                   10.0327(3)
_cell_length_c                   15.5197(4)
_cell_measurement_reflns_used    4455
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     1375.14(6)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9661
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.9132
_exptl_absorpt_correction_T_min  0.7991
_exptl_absorpt_correction_type   Muti-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0059(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+1.2965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                5353
_reflns_number_total             6228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034811qsi20031210_011703_3.cif
_cod_data_source_block           4:[Ca(Tatren)(OH2)](ClO4)2
_cod_database_code               4310778