Selective preparation of diamondoid phosphonates.
Fokin, Andrey A.; Yurchenko, Raisa I.; Tkachenko, Boryslav A.; Fokina, Natalie A.; Gunawan, Maria A.; Poinsot, Didier; Dahl, Jeremy E. P.; Carlson, Robert M. K.; Serafin, Michael; Cattey, Hélène; Hierso, Jean-Cyrille; Schreiner, Peter R.; The Journal of organic chemistry 79 (2014) 5369–5373; doi:10.1021/jo500793m

data_4029462
_publ_section_title
;
 Selective preparation of diamondoid phosphonates.
;
_journal_issue                   11
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5369
_journal_page_last               5373
_journal_paper_doi               10.1021/jo500793m
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C26 H31 Cl2 O P'
_chemical_formula_weight         461.38
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 107.977(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5927(10)
_cell_length_b                   12.5125(11)
_cell_length_c                   9.8811(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1010.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9249
_diffrn_reflns_theta_full        28.12
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.419
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                2115
_reflns_number_total             2528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo500793m_si_004.cif
_cod_data_source_block           shre282q
_cod_depositor_comments
'Adding full bibliography for 4029461--4029463.cif.'
_cod_original_cell_volume        1010.51(19)
_cod_database_code               4029462