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_1558613
_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         'C11 H11 N O4'
_chemical_formula_sum            'C11 H11 N O4'
_chemical_formula_weight         221.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2019-01-10
_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                 90.663(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.29482(14)
_cell_length_b                   13.8975(3)
_cell_length_c                   11.1692(2)
_cell_measurement_reflns_used    4862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.2290
_cell_measurement_theta_min      5.0550
_cell_volume                     977.04(3)
_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      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_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     16.00  61.00   1.00    1.00    --   42.70 -57.00 -30.00   45
  2  \w     45.00  92.00   1.00    1.00    --   42.70-125.00-150.00   47
  3  \w     36.00 104.00   1.00    4.00    --  105.99 -94.00 -90.00   68
  4  \w     68.00 107.00   1.00    4.00    --  105.99 -94.00-180.00   39
  5  \w     59.00 118.00   1.00    4.00    --  105.99 -30.00-150.00   59
  6  \w     97.00 176.00   1.00    4.00    --  105.99  30.00 -90.00   79
  7  \w    138.00 163.00   1.00    4.00    --  105.99 125.00  60.00   25
  8  \w    108.00 175.00   1.00    4.00    --  105.99 125.00 120.00   67
  9  \w    102.00 129.00   1.00    4.00    --  105.99 125.00 -90.00   27
 10  \w     62.00 162.00   1.00    4.00    --  105.99  15.00-150.00  100
 11  \w     75.00 121.00   1.00    4.00    --  105.99-125.00  90.00   46
 12  \w     44.00 120.00   1.00    4.00    --  105.99 -45.00 -30.00   76
 13  \w     31.00  99.00   1.00    4.00    --  105.99 -94.00 120.00   68
 14  \w     37.00 151.00   1.00    4.00    --  105.99 -15.00 150.00  114
 15  \w    -65.00  26.00   1.00    1.00    --  -42.70  38.00   0.00   91
 16  \w    -80.00  36.00   1.00    1.00    --  -42.70  19.00 -90.00  116
 17  \w    -96.00 -20.00   1.00    1.00    --  -42.70 -38.00 150.00   76
;
_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      -0.1534113000
_diffrn_orient_matrix_UB_12      -0.0824252000
_diffrn_orient_matrix_UB_13      -0.0331244000
_diffrn_orient_matrix_UB_21      -0.1875605000
_diffrn_orient_matrix_UB_22      0.0592433000
_diffrn_orient_matrix_UB_23      0.0480376000
_diffrn_orient_matrix_UB_31      -0.0345582000
_diffrn_orient_matrix_UB_32      0.0445594000
_diffrn_orient_matrix_UB_33      -0.1249755000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6593
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.391
_diffrn_reflns_theta_min         5.080
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.547
_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    1.504
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         1934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0610P)^2^+0.4662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1807
_reflns_number_total             1934
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0py00799d2.cif
_cod_data_source_block           ltb-38-002_100k_mp_hjs1-ref
_cod_depositor_comments
;Adding full bibliography for 1558613--1558615.cif.

 Adding full bibliography for 1558613--1558615.cif.
;
_cod_original_cell_volume        977.04(4)
_cod_database_code               1558613
_chemical_oxdiff_formula         'C11 H11 N1 O4'
_chemical_oxdiff_usercomment     100k
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_shelx_res_checksum              15743
_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 1.390
_oxdiff_exptl_absorpt_empirical_full_min 0.798