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_4031904
_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            'C32 H26 O4'
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 107.8490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0893(3)
_cell_length_b                   11.2066(3)
_cell_length_c                   17.8513(4)
_cell_measurement_temperature    100(2)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
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_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29168
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        28.472
_diffrn_reflns_theta_max         28.472
_diffrn_reflns_theta_min         1.634
_exptl_absorpt_coefficient_mu    0.083
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             1000
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_exptl_crystal_size_min          0.110
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_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.9950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4880
_reflns_number_total             6254
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           G:\15185\p21c
_cod_original_cell_volume        2492.51(10)
_cod_database_code               4031904
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              40600
_shelx_hkl_checksum              59082