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_1558615
_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'
_chemical_formula_sum            'C39 H42 N4 O4'
_chemical_formula_weight         630.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-02-01
_audit_creation_method
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_audit_update_record
;
2020-05-21 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.72214(17)
_cell_length_b                   19.9433(2)
_cell_length_c                   20.9335(3)
_cell_measurement_reflns_used    10027
_cell_measurement_temperature    150.0(3)
_cell_measurement_theta_max      72.9670
_cell_measurement_theta_min      4.4130
_cell_volume                     6563.73(13)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_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     76.00 121.00   1.00   10.00    --  105.91-125.00 150.00   45
  2  \w     72.00 108.00   1.00   10.00    --  105.91-118.00 -81.00   36
  3  \w     33.00 126.00   1.00   10.00    --  105.91 -45.00 -90.00   93
  4  \w     89.00 156.00   1.00   10.00    --  105.91  45.00 -60.00   67
  5  \w     97.00 146.00   1.00   10.00    --  105.91  45.00  60.00   49
  6  \w     95.00 164.00   1.00   10.00    --  105.91 125.00  30.00   69
  7  \w     98.00 145.00   1.00   10.00    --  105.91 125.00-120.00   47
  8  \w    -89.00  -9.00   1.00    2.50    --  -42.16 125.00-150.00   80
  9  \w   -115.00 -55.00   1.00    2.50    --  -42.16 -57.00 -90.00   60
 10  \w   -105.00 -55.00   1.00    2.50    --  -42.16 -57.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0158049000
_diffrn_orient_matrix_UB_12      0.0600573000
_diffrn_orient_matrix_UB_13      0.0447939000
_diffrn_orient_matrix_UB_21      -0.0009858000
_diffrn_orient_matrix_UB_22      -0.0475368000
_diffrn_orient_matrix_UB_23      0.0579663000
_diffrn_orient_matrix_UB_31      0.0966895000
_diffrn_orient_matrix_UB_32      -0.0102879000
_diffrn_orient_matrix_UB_33      -0.0067495000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23316
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.099
_diffrn_reflns_theta_min         4.157
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.812
_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    1.277
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         6468
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0446P)^2^+2.1360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5632
_reflns_number_total             6468
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0py00799d2.cif
_cod_data_source_block           ltb108-hjs1
_cod_depositor_comments
;Adding full bibliography for 1558613--1558615.cif.

 Adding full bibliography for 1558613--1558615.cif.
;
_cod_original_cell_volume        6563.71(13)
_cod_database_code               1558615
_chemical_oxdiff_formula         'C38 H28 O4 N4'
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C38A \\sim N4-C38
 with sigma of 0.02
 C39-C38 \\sim C39A-C38A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C38) = Uanis(C38A)
Uanis(C39) = Uanis(C39A)
4. Others
 Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(1)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C38A(H38C,H38D)
5.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C39A(H39D,H39E,H39F)
;
_shelx_res_checksum              28784
_shelx_shelxl_version_number     2014/7
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.237
_oxdiff_exptl_absorpt_empirical_full_min 0.891