Functionalized fluorescent terephthalate monomers and their attempted polyester formation.
Choo, Yvonne S. L.; Giamberini, Marta; Antonio, José; Waddell, Paul G.; Benniston, Andrew C.; Organic & biomolecular chemistry 18 (2020) 8735–8745; doi:10.1039/d0ob01533d

data_7157735
_publ_section_title
;
 Functionalized fluorescent terephthalate monomers and their attempted
 polyester formation.
;
_journal_issue                   42
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8735
_journal_page_last               8745
_journal_paper_doi               10.1039/d0ob01533d
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C40 H52 O11'
_chemical_formula_sum            'C40 H52 O11'
_chemical_formula_weight         708.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-10-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2020-07-24 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1752(2)
_cell_length_b                   8.82114(17)
_cell_length_c                   24.8611(5)
_cell_measurement_reflns_used    5242
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66.6420
_cell_measurement_theta_min      4.3680
_cell_volume                     3766.58(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega   24.00   59.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905  -57.0000   30.0000 35

  2 omega   16.00  114.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   38.0000 -180.0000 98

  3 omega   66.00   95.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000 -150.0000 29

  4 omega   23.00   54.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000 -150.0000 31

  5 omega   25.00   63.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  120.0000 38

  6 omega   50.00   84.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -96.0000  140.0000 34

  7 omega  140.00  166.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000   60.0000 26

  8 omega   65.00  103.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000   60.0000 38

  9 omega   16.00   55.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -150.0000 39

 10 omega   17.00   53.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -90.0000 36

 11 omega    9.00   42.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000 -150.0000 33

 12 omega  118.00  165.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000  -60.0000 47

 13 omega   16.00   69.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  -60.0000 53

 14 omega   23.00   75.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   90.0000 52

 15 omega   12.00   72.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   57.0000    0.0000 60
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0332050000
_diffrn_orient_matrix_UB_12      0.1577856000
_diffrn_orient_matrix_UB_13      0.0133630000
_diffrn_orient_matrix_UB_21      -0.0024970000
_diffrn_orient_matrix_UB_22      0.0422248000
_diffrn_orient_matrix_UB_23      -0.0601130000
_diffrn_orient_matrix_UB_31      -0.0832701000
_diffrn_orient_matrix_UB_32      0.0618022000
_diffrn_orient_matrix_UB_33      0.0070238000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14204
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.997
_diffrn_reflns_theta_min         3.556
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.6881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2662
_reflns_number_total             3350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ob01533d2.cif
_cod_data_source_block           acb150015
_cod_depositor_comments          'Adding full bibliography for 7157735.cif.'
_cod_original_cell_volume        3766.59(12)
_cod_database_code               7157735
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C80 H104 O22'
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C20(H20A,H20B,
 H20C)
;
_shelx_res_checksum              39646
_olex2_submission_special_instructions 'No special instructions were received'