Synthesis and Coordination Properties of Trifluoromethyl Decorated Derivatives of 2,6-Bis[(diphenylphosphinoyl)methyl]pyridine N-Oxide Ligands with Lanthanide Ions
Sylvie Pailloux; Cornel Edicome Shirima; Alisha D. Ray; Eileen N. Duesler; Robert T. Paine; John R. Klaehn; Michael E. McIlwain; Benjamin P. Hay; Inorganic Chemistry 48 (2009) 3104–3113; doi:10.1021/ic802390c

data_4301881
_publ_section_title
;
Synthesis and Coordination Properties of Trifluoromethyl Decorated
Derivatives of 2,6-Bis[(diphenylphosphinoyl)methyl]pyridine N-Oxide Ligands
with Lanthanide Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3104
_journal_page_last               3113
_journal_paper_doi               10.1021/ic802390c
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C39 H19 F24 N O2 P2, C H3 O H'
_chemical_formula_sum            'C40 H23 F24 N O3 P2'
_chemical_formula_weight         1083.53
_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                83.752(2)
_cell_angle_beta                 88.970(2)
_cell_angle_gamma                87.809(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1654(5)
_cell_length_b                   12.5478(5)
_cell_length_c                   15.3684(7)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    228(2)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.65
_cell_volume                     2330.11(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      228(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53409
_diffrn_reflns_theta_full        30.63
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker,SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         14291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1368P)^2^+1.1845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2204
_refine_ls_wR_factor_ref         0.2591
_reflns_number_gt                8428
_reflns_number_total             14291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802390c_si_001_7.cif
_cod_data_source_block           rpsl19
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4301881