Synthesis, Lanthanide Coordination Chemistry, and Liquid-Liquid Extraction Performance of CMPO-Decorated Pyridine and Pyridine N-Oxide Platforms
Daniel Rosario-Amorin; Sabrina Ouizem; Diane A. Dickie; Yufeng Wen; Robert T. Paine; Jian Gao; John K. Grey; Ana de Bettencourt-Dias; Benjamin P. Hay; Laetitia H. Delmau; Inorganic Chemistry 52 (2013) 3063–3083; doi:10.1021/ic3025342

data_4334179
_publ_section_title
;
 Synthesis, Lanthanide Coordination Chemistry, and Liquid-Liquid
 Extraction Performance of CMPO-Decorated Pyridine and Pyridine N-Oxide
 Platforms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3063
_journal_page_last               3083
_journal_paper_doi               10.1021/ic3025342
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C129 H151 N13 O29 P6 Pr2'
_chemical_formula_weight         2815.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.915(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.687(4)
_cell_length_b                   26.926(3)
_cell_length_c                   17.3104(19)
_cell_measurement_reflns_used    5369
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      20.31
_cell_measurement_theta_min      2.16
_cell_volume                     14203(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52198
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.8317
_exptl_absorpt_correction_T_min  0.5385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       rod
_exptl_crystal_F_000             5824
_exptl_crystal_size_max          0.86
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_platon_squeeze_details          ' '
_refine_diff_density_max         1.967
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         14454
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0656
_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^)+(0.1146P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                8548
_reflns_number_total             14454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3025342_si_001_14.cif
_cod_data_source_block
rprd211a_0m-sr_{[Pr(10R,S)(NO3)(H2O)]2(10S,S)}(NO3)4
_cod_database_code               4334179