Synthesis and Coordination Chemistry of Phosphine Oxide Decorated Dibenzofuran Platforms
Daniel Rosario-Amorin; Eileen N. Duesler; Robert T. Paine; Benjamin P. Hay; Laetitia H. Delmau; Sean D. Reilly; Andrew J. Gaunt; Brian L. Scott; Inorganic Chemistry 51 (2012) 6667–6681; doi:10.1021/ic300301d

data_4329474
_publ_section_title
;
 Synthesis and Coordination Chemistry of Phosphine Oxide Decorated
 Dibenzofuran Platforms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6667
_journal_page_last               6681
_journal_paper_doi               10.1021/ic300301d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C156 H138 N6 Nd2 O35 P8'
_chemical_formula_weight         3192.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.185(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.938(2)
_cell_length_b                   12.9389(8)
_cell_length_c                   32.894(2)
_cell_measurement_reflns_used    9514
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.25
_cell_volume                     15519.7(16)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            249585
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.9284
_exptl_absorpt_correction_T_min  0.7277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cut
_exptl_crystal_F_000             6544
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         7.353
_refine_diff_density_min         -7.425
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1861
_refine_ls_number_reflns         34159
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.1396
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0019P)^2^+525.3547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2928
_refine_ls_wR_factor_ref         0.2954
_reflns_number_gt                31178
_reflns_number_total             34159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300301d_si_004_2.cif
_cod_data_source_block
rpdr12sz_complex_[Nd(4)2(NO3)2]2(NO3)2(H2O)4(CH3OH)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        15519.6(17)
_cod_database_code               4329474