ExTzBox: A Glowing Cyclophane for Live-Cell Imaging.
Roy, Indranil; Bobbala, Sharan; Zhou, Jiawang; Nguyen, Minh T.; Nalluri, Siva Krishna Mohan; Wu, Yilei; Ferris, Daniel P.; Scott, Evan Alexander; Wasielewski, Michael R.; Stoddart, J. Fraser; Journal of the American Chemical Society 140 (2018) 7206–7212; doi:10.1021/jacs.8b03066

data_4132360
_publ_section_title
;
 ExTzBox: A Glowing Cyclophane for Live-Cell Imaging.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7206
_journal_page_last               7212
_journal_paper_doi               10.1021/jacs.8b03066
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         '4(F6 P), C47 H36 N5 S2, 3(C2 H3 N)'
_chemical_formula_sum            'C53 H45 F24 N8 P4 S2'
_chemical_formula_weight         1437.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-08-10
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.968(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8385(14)
_cell_length_b                   18.879(3)
_cell_length_c                   13.905(2)
_cell_measurement_reflns_used    6734
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.54
_cell_volume                     2843.6(7)
_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, 2015)'
_diffrn_ambient_temperature      100.1
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9600
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.465
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4881
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       block
_exptl_crystal_F_000             1454
_exptl_transmission_factor_max   0.315
_exptl_transmission_factor_min   0.118
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details
;
 Flack x determined using 3061 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.23(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         9600
_refine_ls_number_restraints     739
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0892
_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^)+(0.1473P)^2^+7.9152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2429
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    0.941
_reflns_Friedel_fraction_max     0.941
_reflns_number_gt                7923
_reflns_number_total             9600
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b03066_si_002.cif
_cod_data_source_block           x_a
_cod_database_code               4132360
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.549(3) 0.451(3)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(C01K) = Uanis(C013) = Uanis(C00S) = Uanis(C00Y) = Uanis(C3AA)
Uanis(C7) = Uanis(C2) = Uanis(C13) = Uanis(C17) = Uanis(C5) = Uanis(C4)
Uanis(F00A) = Uanis(P001) = Uanis(F00I)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C017(H01A,H01B), C01H(H01D,H01E), C026(H02A,H02B), C14(H14A,H14B)
5.b Aromatic/amide H refined with riding coordinates:
 C00Y(H00Y), C01K(H01K), C9(H9), C00S(H00S), C00Z(H00Z), C01B(H01C),
 C01F(H01F), C01I(H01I), C01L(H01L), C01O(H01O), C01Q(H01Q), C01R(H01R),
 C01W(H01W), C01Y(H01Y), C01Z(H01Z), C021(H021), C022(H022), C023(H023),
 C027(H027), C029(H029), C02B(H02C), C02C(H02D), C02F(H02F), C02G(H02G),
 C13(H13), C2(H2), C4(H4), C17(H17)
5.c Idealised Me refined as rotating group:
 C01A(H01G,H01H,H01J), C02H(H02E,H02H,H02I), C02I(H02J,H02K,H02L)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'