Photochemical E-Z isomerization of meta-terphenyl-protected phosphaalkenes and structural characterizations.
Gudimetla, Vittal B.; Rheingold, Arnold L.; Payton, John L.; Peng, Huo-Lei; Simpson, M. Cather; Protasiewicz, John D.; Inorganic chemistry 45 (2006) 4895–4901; doi:10.1021/ic0520521

data_4350146
_publ_section_title
;
 Photochemical E-Z isomerization of meta-terphenyl-protected
 phosphaalkenes and structural characterizations.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4895
_journal_page_last               4901
_journal_paper_doi               10.1021/ic0520521
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C31 H29 Br2 P'
_chemical_formula_weight         592.33
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        '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                 111.3850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8482(16)
_cell_length_b                   9.6996(9)
_cell_length_c                   16.4619(14)
_cell_measurement_temperature    100(2)
_cell_volume                     2653.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22059
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    3.133
_exptl_absorpt_correction_T_max  0.6508
_exptl_absorpt_correction_T_min  0.5081
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+2.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                4757
_reflns_number_total             6000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0520521si20051129_120424.cif
_cod_data_source_block           pro11a
_cod_database_code               4350146