Polyyne Rotaxanes: Stabilization by Encapsulation.
Movsisyan, Levon D.; Franz, Michael; Hampel, Frank; Thompson, Amber L.; Tykwinski, Rik R.; Anderson, Harry L.; Journal of the American Chemical Society 138 (2016) 1366–1376; doi:10.1021/jacs.5b12049

data_4129939
_publ_section_title
;
 Polyyne Rotaxanes: Stabilization by Encapsulation.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1366
_journal_page_last               1376
_journal_paper_doi               10.1021/jacs.5b12049
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C98 H126, C38 H26 N2 O3'
_chemical_formula_sum            'C136 H152 N2 O3'
_chemical_formula_weight         1862.60
_chemical_melting_point          ?
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-01-30
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.5137(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4432(2)
_cell_length_b                   15.6903(3)
_cell_length_c                   51.6380(9)
_cell_measurement_reflns_used    13263
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      61.6772
_cell_measurement_theta_min      3.0629
_cell_volume                     11680.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 10.6144
_diffrn_measured_fraction_theta_full 0.9853
_diffrn_measured_fraction_theta_max 0.9075
_diffrn_measurement_details
;
  1 omega  -87.00  -34.00   1.0000    2.0800
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000 -180.0000 53

  2 omega -126.00  -80.00   1.0000    8.3300
omega____ theta____ kappa____ phi______ frames
    -      -43.5000  -94.0000  -90.0000 46

  3 omega   57.00  143.00   1.0000    8.3300
omega____ theta____ kappa____ phi______ frames
    -       82.4277   45.0000  120.0000 86

  4 omega   32.00  116.00   1.0000    8.3300
omega____ theta____ kappa____ phi______ frames
    -       82.4277 -125.0000   30.0000 84

  5 omega   26.00   99.00   1.0000    8.3300
omega____ theta____ kappa____ phi______ frames
    -       82.4277 -125.0000 -180.0000 73

  6 omega   57.00  147.00   1.0000    8.3300
omega____ theta____ kappa____ phi______ frames
    -       82.4277   61.0000 -120.0000 90
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0175449000
_diffrn_orient_matrix_UB_12      -0.0562975000
_diffrn_orient_matrix_UB_13      -0.0236426000
_diffrn_orient_matrix_UB_21      0.0117580000
_diffrn_orient_matrix_UB_22      -0.0783451000
_diffrn_orient_matrix_UB_23      0.0178921000
_diffrn_orient_matrix_UB_31      -0.1047419000
_diffrn_orient_matrix_UB_32      -0.0182440000
_diffrn_orient_matrix_UB_33      -0.0038158000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            31763
_diffrn_reflns_theta_full        61.77
_diffrn_reflns_theta_max         61.77
_diffrn_reflns_theta_min         3.07
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4024
_exptl_crystal_recrystallization_method 'crystallized from DCM/MeOH'
_exptl_crystal_size_max          0.2406
_exptl_crystal_size_mid          0.2192
_exptl_crystal_size_min          0.1551
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1310
_refine_ls_number_reflns         17624
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+7.0564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1735
_reflns_number_gt                14635
_reflns_number_total             17624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b12049_si_002.cif
_cod_data_source_block           2c-M7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        11680.1(4)
_cod_database_code               4129939
_chemical_oxdiff_formula         'C136 H152 N2 O3'
_reflns_odcompleteness_completeness 98.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86