Synthesis and lanthanide coordination chemistry of phosphine oxide decorated dibenzothiophene and dibenzothiophene sulfone platforms.
Rosario-Amorin, Daniel; Ouizem, Sabrina; Dickie, Diane A.; Paine, Robert T.; Cramer, Roger E.; Hay, Benjamin P.; Podair, Julien; Delmau, Lætitia H; Inorganic chemistry 53 (2014) 5698–5711; doi:10.1021/ic500471w

data_4338461
_publ_section_title
;
 Synthesis and lanthanide coordination chemistry of phosphine oxide
 decorated dibenzothiophene and dibenzothiophene sulfone platforms.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5698
_journal_page_last               5711
_journal_paper_doi               10.1021/ic500471w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C84 H74 N10 O23 P4 Pr2 S2'
_chemical_formula_weight         2061.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.358(2)
_cell_angle_beta                 105.040(2)
_cell_angle_gamma                104.222(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2302(4)
_cell_length_b                   18.6944(6)
_cell_length_c                   20.9282(8)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      26.0108
_cell_measurement_theta_min      2.5993
_cell_volume                     4441.0(3)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
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_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.79
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.228
_refine_diff_density_max         1.730
_refine_diff_density_min         -0.935
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         20329
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0694P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                14326
_reflns_number_total             20329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500471w_si_001.cif
_cod_data_source_block
twin4_{[Pr(8)(NO3)3(MeCN).[Pr(8)(NO3)3(H2O)}.3MeCN
_cod_depositor_comments
'Adding full bibliography for 4338458--4338465.cif.'
_cod_database_code               4338461
_shelx_res_checksum              49133