Supramolecular behaviour and fluorescence of rhodamine-functionalised ROMP polymers
Birchall, Lee T.; Shehata, Sara; McCarthy, Sean; Shepherd, Helena J.; Clark, Ewan R.; Serpell, Christopher J.; Biagini, Stefano C. G.; Polymer Chemistry 11 (2020) 5279–5285; doi:10.1039/D0PY00799D

data_1558614
_publ_section_title
;
 Supramolecular behaviour and fluorescence of rhodamine-functionalised
 ROMP polymers
;
_journal_issue                   32
_journal_name_full               'Polymer Chemistry'
_journal_page_first              5279
_journal_page_last               5285
_journal_paper_doi               10.1039/D0PY00799D
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C39 H42 N4 O4, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C41 H42 N4 O5'
_chemical_formula_weight         670.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-05-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-05-21 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                99.335(2)
_cell_angle_beta                 102.497(2)
_cell_angle_gamma                112.561(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4936(3)
_cell_length_b                   12.3484(3)
_cell_length_c                   16.1383(4)
_cell_measurement_reflns_used    12674
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.8190
_cell_measurement_theta_min      4.2400
_cell_volume                     1814.32(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     34.00 132.00   1.00    4.00    --  105.91 -45.00  30.00   98
  2  \w     78.00 154.00   1.00    4.00    --  105.91  61.00 -90.00   76
  3  \w    125.00 151.00   1.00    4.00    --  105.91  77.00 -30.00   26
  4  \w     95.00 142.00   1.00    1.00    --   66.00  76.00  29.13   47
  5  \w    119.00 149.00   1.00    4.00    --  105.91  77.00  90.00   30
  6  \w    125.00 151.00   1.00    4.00    --  105.91  77.00 150.00   26
  7  \w    111.00 142.00   1.00    1.00    --   66.00  77.00 132.75   31
  8  \w     78.00 114.00   1.00    4.00    --  105.91  61.00 120.00   36
  9  \w     73.00 177.00   1.00    4.00    --  105.91  77.00 120.00  104
 10  \w     79.00 108.00   1.00    4.00    --  105.91  61.00  30.00   29
 11  \w     74.00  99.00   1.00    4.00    --  105.91  77.00   0.00   25
 12  \w     73.00 142.00   1.00    4.00    --  105.91  77.00  30.00   69
 13  \w     78.00 112.00   1.00    4.00    --  105.91  61.00 -60.00   34
 14  \w     78.00 173.00   1.00    4.00    --  105.91  61.00   0.00   95
 15  \w    152.00 178.00   1.00    4.00    --  105.91 125.00-150.00   26
 16  \w    103.00 129.00   1.00    1.00    --   70.00  77.00-168.95   26
 17  \w    101.00 127.00   1.00    4.00    --  105.91 125.00-150.00   26
 18  \w     79.00 175.00   1.00    4.00    --  105.91  61.00-180.00   96
 19  \w     77.00 169.00   1.00    4.00    --  105.91  61.00-150.00   92
 20  \w     74.00 114.00   1.00    4.00    --  105.91  76.00-127.00   40
 21  \w     73.00 164.00   1.00    4.00    --  105.91  77.00 -60.00   91
 22  \w     74.00  99.00   1.00    4.00    --  105.91  77.00-150.00   25
 23  \w     74.00 100.00   1.00    4.00    --  105.91  77.00-180.00   26
 24  \w     73.00  99.00   1.00    4.00    --  105.91  77.00 -90.00   26
 25  \w     73.00  99.00   1.00    4.00    --  105.91  77.00 -30.00   26
 26  \w     73.00 178.00   1.00    4.00    --  105.91  77.00  60.00  105
 27  \w     73.00  98.00   1.00    4.00    --  105.91  77.00  90.00   25
 28  \w     73.00  99.00   1.00    4.00    --  105.91  77.00 150.00   26
 29  \w     36.00  69.00   1.00    1.00    --   66.00  77.00 132.75   33
 30  \w     39.00  67.00   1.00    1.00    --   66.00  76.00  61.66   28
 31  \w     34.00  60.00   1.00    1.00    --   66.00  76.00  29.13   26
 32  \w     38.00  66.00   1.00    1.00    --   70.00  76.00 -18.38   28
 33  \w     31.00  59.00   1.00    1.00    --   62.00  77.00 -53.83   28
 34  \w     41.00  97.00   1.00    1.00    --   74.00  77.00 -79.06   56
 35  \w     37.00  68.00   1.00    1.00    --   70.00  77.00-126.29   31
 36  \w     37.00  63.00   1.00    1.00    --   70.00  77.00-168.95   26
 37  \w     20.00  46.00   1.00    1.00    --   54.00  81.00-174.68   26
 38  \w     16.00  42.00   1.00    1.00    --   50.00  81.00-149.47   26
 39  \w      6.00  31.00   1.00    1.00    --   42.00  88.00-105.05   25
 40  \w     20.00  45.00   1.00    1.00    --   54.00  81.00 -72.32   25
 41  \w     12.00  37.00   1.00    1.00    --   46.00  84.00 -27.53   25
 42  \w     20.00  45.00   1.00    1.00    --   54.00  81.00   8.41   25
 43  \w     21.00  46.00   1.00    1.00    --   54.00  79.00  63.78   25
 44  \w     38.00  71.00   1.00    1.00    --   70.00  76.00  96.72   33
 45  \w     20.00  45.00   1.00    1.00    --   54.00  81.00 121.83   25
 46  \w     -5.00  20.00   1.00    1.00    --   34.00  96.00 134.21   25
 47  \w     64.00 119.00   1.00    4.00    --  105.91-125.00-150.00   55
 48  \w     33.00 103.00   1.00    4.00    --  105.91 -94.00 -30.00   70
 49  \w     23.00  70.00   1.00    1.00    --   42.16-125.00  90.00   47
 50  \w     34.00 103.00   1.00    4.00    --  105.91 -94.00  30.00   69
 51  \w     23.00 102.00   1.00    4.00    --  105.91 -94.00 -90.00   79
 52  \w     30.00  82.00   1.00    4.00    --  105.91 -94.00-150.00   52
 53  \w    -65.00  27.00   1.00    1.00    --  -42.16  57.00-180.00   92
 54  \w    -46.00 -14.00   1.00    1.00    --  -42.16 -57.00  30.00   32
 55  \w   -106.00 -23.00   1.00    1.00    --  -42.16 -38.00-150.00   83
 56  \w   -108.00 -50.00   1.00    1.00    --  -42.16 -57.00  30.00   58
 57  \w   -114.00 -18.00   1.00    1.00    --  -42.16 -38.00 120.00   96
 58  \w    -89.00 -11.00   1.00    1.00    --  -42.16 125.00-120.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31068
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.394
_diffrn_reflns_theta_min         4.029
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7133
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0871P)^2^+0.3690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5955
_reflns_number_total             7133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0py00799d2.cif
_cod_data_source_block           ltb-82_ref
_cod_depositor_comments
;Adding full bibliography for 1558613--1558615.cif.

 Adding full bibliography for 1558613--1558615.cif.
;
_cod_database_code               1558614
_shelxl_version_number           2013-4
_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. Restrained distances
 C2S-C1S
 1.5 with sigma of 0.02
 O3S-C4S
 1.32 with sigma of 0.02
 C5S-C4S
 1.49 with sigma of 0.02
 O3S-C2S
 1.46 with sigma of 0.02
 O6S-C4S
 1.22 with sigma of 0.02
 O6S-C5S
 2.4 with sigma of 0.04
 O3S-C5S
 2.35 with sigma of 0.04
 O3S-O6S
 2.24 with sigma of 0.04
 O3S-C1S
 2.38 with sigma of 0.04
 N2-C20A \\sim N2-C20 \\sim N2-C18 \\sim N1-C2 \\sim N1-C3
 with sigma of 0.02
 C21A-C20A \\sim C21-C20 \\sim C19-C18 \\sim C1-C2 \\sim C4-C3
 with sigma of 0.02
 C5S-C4S \\sim C2S-C1S
 with sigma of 0.02
3. Restrained planarity
 O3S, O6S, C5S, C4S, C2S, C1S
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O3S \\sim O6S \\sim C5S \\sim C4S \\sim C2S \\sim C1S: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C20A) = Uanis(C20)
Uanis(C21A) = Uanis(C21)
Uanis(C2S) = Uanis(O3S) = Uanis(C4S) = Uanis(O6S) = Uanis(C5S) = Uanis(C1S)
5. Rigid body (RIGU) restrains
 O3S, O6S, C5S, C4S, C2S, C1S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C20)=Sof(H20C)=Sof(H20D)=Sof(C21)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
 Fixed Sof: O3S(0.5) O6S(0.5) C5S(0.5) H5SA(0.5) H5SB(0.5) H5SC(0.5) C4S(0.5)
 C2S(0.5) H2SA(0.5) H2SB(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5)
7.a Ternary CH refined with riding coordinates:
 C32(H32), C38(H38), C33(H33), C36(H36)
7.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C3(H3A,H3B), C37(H37A,H37B), C2(H2A,H2B),
 C18(H18A,H18B), C20A(H20A,H20B), C20(H20C,H20D), C2S(H2SA,H2SB)
7.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C7(H7), C6(H6), C17(H17), C14(H14), C16(H16), C26(H26), C23(H23),
 C35(H35), C34(H34), C25(H25), C24(H24)
7.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C21A(H21A,H21B,H21C),
 C21(H21D,H21E,H21F), C5S(H5SA,H5SB,H5SC), C1S(H1SA,H1SB,H1SC)
;
_shelx_res_checksum              158
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;