Optical Behavior of Substituted 4-(2'-Hydroxyphenyl)imidazoles.
Jeżewski, Artur; Hammann, Tommy; Cywiński, Piotr J; Gryko, Daniel T.; The journal of physical chemistry. B 119 (2015) 2507–2514; doi:10.1021/jp507992x

data_1518563
_publ_section_title
;
 Optical Behavior of Substituted 4-(2'-Hydroxyphenyl)imidazoles.
;
_journal_issue                   6
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              2507
_journal_page_last               2514
_journal_paper_doi               10.1021/jp507992x
_journal_volume                  119
_journal_year                    2015
_chemical_formula_moiety         '2(C29 H21 F3 N2 O2), O, 2(C H3)'
_chemical_formula_sum            'C60 H48 F6 N4 O5'
_chemical_formula_weight         1019.02
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_beta                 99.221(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   9.3140(3)
_cell_length_c                   17.8080(7)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.59
_cell_measurement_theta_min      3.97
_cell_volume                     2724.70(17)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2178
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         3.967
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_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       needle
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.553
_exptl_crystal_size_mid          0.438
_exptl_crystal_size_min          0.254
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_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0039(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.963
_refine_ls_R_factor_all          0.1677
_refine_ls_R_factor_gt           0.1504
_refine_ls_shift/su_max          0.418
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4373
_refine_ls_wR_factor_ref         0.4836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3636
_reflns_number_total             4806
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           AJE164_0m
_cod_depositor_comments
'Adding full bibliography for 1518562--1518563.cif.'
_cod_database_code               1518563
_shelx_estimated_absorpt_t_min   0.672
_shelx_estimated_absorpt_t_max   0.827
_shelxl_version_number           2014-3
_shelx_res_checksum              3160
_shelx_hkl_checksum              33956