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_4350145
_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           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   25.9240(17)
_cell_length_b                   32.412(2)
_cell_length_c                   13.2616(9)
_cell_measurement_temperature    100(2)
_cell_volume                     11143.0(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12813
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.984
_exptl_absorpt_correction_T_max  0.5867
_exptl_absorpt_correction_T_min  0.4680
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5898
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0250P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                5384
_reflns_number_total             5898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0520521si20051129_120440.cif
_cod_data_source_block           pro10a
_cod_original_cell_volume        11143.1(13)
_cod_database_code               4350145