Antenna Biphenols: Development of Extended Wavelength Chiroptical Reporters.
Bentley, Keith W.; Joyce, Leo A.; Sherer, Edward C.; Sheng, Huaming; Wolf, Christian; Welch, Christopher J.; The Journal of organic chemistry 81 (2016) 1185–1191; doi:10.1021/acs.joc.5b02716

data_4031902
_publ_section_title
;
 Antenna Biphenols: Development of Extended Wavelength Chiroptical
 Reporters.
;
_journal_issue                   3
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1185
_journal_page_last               1191
_journal_paper_doi               10.1021/acs.joc.5b02716
_journal_volume                  81
_journal_year                    2016
_chemical_formula_sum            'C16 H16 I2 O4'
_chemical_formula_weight         526.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                81.121(4)
_cell_angle_beta                 75.859(4)
_cell_angle_gamma                71.583(4)
_cell_formula_units_Z            12
_cell_length_a                   15.0063(14)
_cell_length_b                   18.8148(17)
_cell_length_c                   19.7847(17)
_cell_measurement_temperature    100(2)
_cell_volume                     5121.2(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56305
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        28.364
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         1.065
_exptl_absorpt_coefficient_mu    3.698
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         4.400
_refine_diff_density_min         -6.733
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         25321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          3.075
_refine_ls_shift/su_mean         0.054
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+124.3633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19933
_reflns_number_total             25321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo5b02716_si_002.cif
_cod_data_source_block           G:\diiodo\pn1
_cod_database_code               4031902
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.572
_shelx_estimated_absorpt_t_max   0.665
_shelx_res_checksum              95627
_shelx_hkl_checksum              310