Dye Encapsulation in Polynorbornene Micelles.
Bell, Nia C.; Doyle, Samantha J.; Battistelli, Giulia; LeGuyader, Clare L. M.; Thompson, Matthew P.; Poe, Ambata M.; Rheingold, Arnold; Moore, Curtis; Montalti, Marco; Thayumanavan, S.; Tauber, Michael J.; Gianneschi, Nathan C.; Langmuir : the ACS journal of surfaces and colloids 31 (2015) 9707–9717; doi:10.1021/acs.langmuir.5b01822

data_4513546
_publ_section_title
;
 Dye Encapsulation in Polynorbornene Micelles.
;
_journal_issue                   35
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              9707
_journal_page_last               9717
_journal_paper_doi               10.1021/acs.langmuir.5b01822
_journal_volume                  31
_journal_year                    2015
_chemical_formula_moiety         'C27 H33 B F2 I2 N2 O'
_chemical_formula_sum            'C27 H33 B F2 I2 N2 O'
_chemical_formula_weight         704.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-02-14
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.02.11 svn.r2872 for OlexSys, GUI svn.r4767)
;
_cell_angle_alpha                99.386(3)
_cell_angle_beta                 101.188(3)
_cell_angle_gamma                102.814(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0317(6)
_cell_length_b                   11.6572(9)
_cell_length_c                   13.7558(12)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.270
_cell_measurement_theta_min      2.642
_cell_volume                     1352.82(18)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22476
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         1.835
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.361
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_correction_T_min  0.0583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1191 before and 0.0363 after correction.
The Ratio of minimum to maximum transmission is 0.6060.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            Red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       Plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6622
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+2.3916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5726
_reflns_number_total             6622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            la5b01822_si_001.cif
_cod_data_source_block           Gian05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_colour_primary' value 'Red' changed to 'red'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513546.cif.
;
_cod_original_cell_volume        1352.81(18)
_cod_database_code               4513546
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.832
_shelx_estimated_absorpt_t_min   0.556
_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
 C22B-C21B = C21-C22 = C22B-C23B = C22-C23 = C24B-C23B = C24-C23 = C25-C24 =
 C24B-C25B = C21-C26 = C26B-C21B = C27B-C26B = C27-C26
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(O1B)
Uanis(C20) = Uanis(C20B)
Uanis(C26) = Uanis(C26B)
Uanis(C22) = Uanis(C22B)
Uanis(C21) = Uanis(C21B)
Uanis(C23B) = Uanis(C23)
Uanis(C24) = Uanis(C24B)
Uanis(C25B) = Uanis(C25)
Uanis(C27) = Uanis(C27B)
4. Rigid body (RIGU) restrains
 C25B, C25, C24B, C24, C23, C23B, C22B, C22, C21, C21B, C26B, C26, C27, C20B,
 C20, O1B, O1, C27B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O1(0.5) C20(0.5) H20A(0.5) H20B(0.5) C21(0.5) H21(0.5) C22(0.5)
 H22A(0.5) H22B(0.5) C23(0.5) H23A(0.5) H23B(0.5) C24(0.5) H24A(0.5) H24B(0.5)
 C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C26(0.5) H26A(0.5) H26B(0.5) C27(0.5)
 H27A(0.5) H27B(0.5) H27C(0.5) O1B(0.5) C20B(0.5) H20C(0.5) H20D(0.5) C21B(0.5)
 H21B(0.5) C22B(0.5) H22C(0.5) H22D(0.5) C23B(0.5) H23C(0.5) H23D(0.5)
 C24B(0.5) H24C(0.5) H24D(0.5) C25B(0.5) H25D(0.5) H25E(0.5) H25F(0.5)
 C26B(0.5) H26C(0.5) H26D(0.5) C27B(0.5) H27D(0.5) H27E(0.5) H27F(0.5)
6.a Ternary CH refined with riding coordinates:
 C21(H21), C21B(H21B)
6.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,
 H26B), C20B(H20C,H20D), C22B(H22C,H22D), C23B(H23C,H23D), C24B(H24C,H24D),
 C26B(H26C,H26D)
6.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C16(H16), C17(H17)
6.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C25B(H25D,H25E,H25F),
 C27B(H27D,H27E,H27F)
;
_shelx_res_checksum              5657
_shelx_hkl_checksum              33633