Synthesis of hybrid dendritic molecules with diazaphospholidine oxide grafted at the surface of octavinylsilsesquioxane (OVS).
Cheng, Ge; Slawin, Alexandra M. Z.; Vautravers, Nicolas R.; André, Pascal; Morris, Russell E.; Samuel, Ifor D. W.; Cole-Hamilton, David; Organic & biomolecular chemistry 9 (2011) 1189–1200; doi:10.1039/C0OB00297F

data_7151631
_publ_section_title
;
 Synthesis of hybrid dendritic molecules with diazaphospholidine oxide
 grafted at the surface of octavinylsilsesquioxane (OVS).
;
_journal_issue                   4
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1189
_journal_page_last               1200
_journal_paper_doi               10.1039/C0OB00297F
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C19 H23 Br2 N2 O3 P'
_chemical_formula_sum            'C19 H23 Br2 N2 O3 P'
_chemical_formula_weight         518.18
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 90.360(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.529(2)
_cell_length_b                   13.009(4)
_cell_length_c                   23.237(8)
_cell_measurement_reflns_used    176
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      34
_cell_measurement_theta_min      12
_cell_volume                     2275.9(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      125(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.969
_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  0.1034
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11712
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    3.652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.493195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .05
_refine_diff_density_max         3.255
_refine_diff_density_min         -2.539
_refine_diff_density_rms         0.353
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         7887
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.1516
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1201P)^2^+98.3051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3528
_refine_ls_wR_factor_ref         0.3628
_reflns_number_gt                7210
_reflns_number_total             7887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0OB00297F.TXT
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_cell_volume        2275.9(13)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7151631