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_4129940
_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         '2(C98 H126), C42 H42 N2 O4'
_chemical_formula_sum            'C238 H294 N2 O4'
_chemical_formula_weight         3246.99
_chemical_melting_point          ?
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2014-09-17
_audit_creation_method           CRYSTALS_ver_14.61
_cell_angle_alpha                85.13(4)
_cell_angle_beta                 80.60(3)
_cell_angle_gamma                63.907(19)
_cell_formula_units_Z            2
_cell_length_a                   21.880(18)
_cell_length_b                   23.986(19)
_cell_length_c                   24.40(2)
_cell_measurement_reflns_used    15830
_cell_measurement_temperature    100
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1
_cell_volume                     11345(16)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device       'CrystalLogic Kappa (3 circle)'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.126
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            126526
_diffrn_reflns_theta_full        24.400
_diffrn_reflns_theta_max         26.288
_diffrn_reflns_theta_min         1.015
_diffrn_source                   Synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            clear_intense_yellow
_exptl_crystal_density_diffrn    0.950
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3535.997
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_platon_squeeze_details
;
The discrete Fourier transform of the void region were treated as 
contributions to the A and B parts of the calculated structure factors.
;
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1297
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2688
_refine_ls_number_reflns         30026
_refine_ls_number_restraints     3404
_refine_ls_R_factor_all          0.1943
_refine_ls_R_factor_gt           0.1465
_refine_ls_shift/su_max          0.0048965
_refine_ls_shift/su_mean         0.0002899
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.20P)^2^ + 0.00P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4265
_refine_ls_wR_factor_gt          0.3742
_refine_ls_wR_factor_ref         0.4265
_reflns_limit_h_max              27
_reflns_limit_h_min              -27
_reflns_limit_k_max              30
_reflns_limit_k_min              -30
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                12219
_reflns_number_total             42535
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   6.61
_oxford_diffrn_Wilson_scale      0.13
_oxford_refine_ls_r_factor_ref   0.1943
_oxford_refine_ls_scale          6.0(2)
_oxford_reflns_number_all        30026
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title DIA0188
_cod_data_source_file            ja5b12049_si_002.cif
_cod_data_source_block           2c2-M1
_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 '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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        11345(9)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C238.00 H294.00 N2 O4'
_cod_database_code               4129940