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_4338460
_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            'C39 H29 Cl9 O4 P2 S'
_chemical_formula_weight         974.67
_chemical_name_common            RD392
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 94.086(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6937(5)
_cell_length_b                   15.6122(5)
_cell_length_c                   20.4382(6)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      25.9459
_cell_measurement_theta_min      3.1526
_cell_volume                     4676.6(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'direct methods'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40502
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.64
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.183
_refine_diff_density_min         -1.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         9193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1910P)^2^+7.8041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2450
_refine_ls_wR_factor_ref         0.3070
_reflns_number_gt                6085
_reflns_number_total             9193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500471w_si_001.cif
_cod_data_source_block           rprd392_0m_Ligand_10.3CHCl3
_cod_depositor_comments
'Adding full bibliography for 4338458--4338465.cif.'
_cod_database_code               4338460
_shelx_res_checksum              65904
_shelx_hkl_checksum              97767
_shelx_fab_checksum              75168