New La(III) Complex Immobilized on 3-Aminopropyl-Functionalized Silica as an Efficient and Reusable Catalyst for Hydrolysis of Phosphate Ester Bonds.
Muxel, Alfredo A.; Neves, Ademir; Camargo, Maryene A.; Bortoluzzi, Adailton J.; Szpoganicz, Bruno; Castellano, Eduardo E.; Castilho, Nathalia; Bortolotto, Tiago; Terenzi, Hernán; Inorganic chemistry 53 (2014) 2943–2952; doi:10.1021/ic402705r

data_4337623
_publ_section_title
;
 New La(III) Complex Immobilized on 3-Aminopropyl-Functionalized Silica as
 an Efficient and Reusable Catalyst for Hydrolysis of Phosphate Ester
 Bonds.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2943
_journal_page_last               2952
_journal_paper_doi               10.1021/ic402705r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '(C36 H35 La N7 O9), 2(C H Cl3), 1.5(H2 O)'
_chemical_formula_sum            'C38 H40 Cl6 La N7 O10.5'
_chemical_formula_weight         1114.38
_chemical_name_common            Complex-La
_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                87.4220(10)
_cell_angle_beta                 87.8130(10)
_cell_angle_gamma                71.724(2)
_cell_formula_units_Z            4
_cell_length_a                   9.8817(3)
_cell_length_b                   14.9229(4)
_cell_length_c                   34.1873(9)
_cell_measurement_reflns_used    117755
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.508
_cell_measurement_theta_min      2.546
_cell_volume                     4780.7(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            47252
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.8203
_exptl_absorpt_correction_T_min  0.7472
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.354
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         18635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0760P)^2^+6.5932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                14842
_reflns_number_total             18635
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic402705r_si_002.cif
_cod_data_source_block           complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C38 H40 Cl6 La N7 O10.50'
_cod_database_code               4337623