Ring opening metathesis polymerisation of a new bio-derived monomer from itaconic anhydride and furfuryl alcohol
Bai, Yinjuan; De bruyn, Mario; Clark, James H.; Dodson, Jennifer R.; Farmer, Thomas J.; Honoré, Mathilde; Ingram, Ian D. V.; Naguib, Mohamed; Whitwood, Adrian C.; North, Michael; Green Chem. 18 (2016) 3945–; doi:10.1039/C6GC00623J

data_7225401
_publ_section_title
;
 Ring opening metathesis polymerisation of a new bio-derived monomer from
 itaconic anhydride and furfuryl alcohol
;
_journal_issue                   14
_journal_name_full               'Green Chem.'
_journal_page_first              3945
_journal_paper_doi               10.1039/C6GC00623J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C10 H10 O5'
_chemical_formula_sum            'C10 H10 O5'
_chemical_formula_weight         210.18
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-04-09
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-02-22 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.5149(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6927(2)
_cell_length_b                   7.81215(15)
_cell_length_c                   10.6458(2)
_cell_measurement_reflns_used    2656
_cell_measurement_temperature    110.05(10)
_cell_measurement_theta_max      71.0070
_cell_measurement_theta_min      4.1530
_cell_volume                     885.16(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
  1 omega  -21.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -150.0000 90

  2 omega  -21.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  120.0000 90

  3 omega  -15.00   75.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -90.0000 90

  4 omega   23.00  111.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  120.0000 88

  5 omega   23.00  111.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000   30.0000 88

  6 omega   24.00  124.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  150.0000 100

  7 omega   24.00  124.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -120.0000 100

  8 omega   38.00  138.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  120.0000 100

  9 omega   38.00  138.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -90.0000 100

 10 omega   38.00  105.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  120.0000 67

 11 omega   78.00  178.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 100

 12 omega   57.00  151.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  120.0000 94

 13 omega   38.00  105.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  -30.0000 67

 14 omega   86.00  176.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  -90.0000 90

 15 omega   35.00   94.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 59

 16 omega  -44.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000   60.0000 117

 17 omega   33.00   62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000    0.0000 29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0100201000
_diffrn_orient_matrix_UB_12      -0.1761274000
_diffrn_orient_matrix_UB_13      0.0653380000
_diffrn_orient_matrix_UB_21      -0.1439699000
_diffrn_orient_matrix_UB_22      -0.0191286000
_diffrn_orient_matrix_UB_23      -0.0196309000
_diffrn_orient_matrix_UB_31      0.0113132000
_diffrn_orient_matrix_UB_32      -0.0865364000
_diffrn_orient_matrix_UB_33      -0.1283964000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4909
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.004
_diffrn_reflns_theta_min         4.154
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.2218
_exptl_crystal_size_mid          0.1349
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0400P)^2^+0.5487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1468
_reflns_number_total             1581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6gc00623j2.cif
_cod_data_source_block           jhc1501
_cod_depositor_comments          'Adding full bibliography for 7225401.cif.'
_cod_database_code               7225401
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C10 H10 O5'
_chemical_oxdiff_usercomment     'Jennifer JRD-046_crystals'
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C8(H8A,H8B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6)
;
_olex2_date_sample_data_collection 2015-03-16
_olex2_submission_special_instructions 'No special instructions were received'