Chalcogen Bonding Macrocycles and [2]Rotaxanes for Anion Recognition.
Lim, Jason Y. C.; Marques, Igor; Thompson, Amber L.; Christensen, Kirsten E.; Félix, Vítor; Beer, Paul D.; Journal of the American Chemical Society 139 (2017) 3122–3133; doi:10.1021/jacs.6b12745

data_4125652
_publ_section_title
;
 Chalcogen Bonding Macrocycles and [2]Rotaxanes for Anion Recognition.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3122
_journal_page_last               3133
_journal_paper_doi               10.1021/jacs.6b12745
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C36 H44 I2 N6 O6 Se2, I2, 0.928(C2 H3 N)'
_chemical_formula_sum            'C37.86 H46.78 I2 N6.93 O6 Se2'
_chemical_formula_weight         1106.59
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2016-12-05
_audit_creation_method           CRYSTALS_ver_14.61_build_6019
_cell_angle_alpha                90
_cell_angle_beta                 99.847(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.6944(7)
_cell_length_b                   21.4972(5)
_cell_length_c                   9.4414(3)
_cell_measurement_reflns_used    16800
_cell_measurement_temperature    100
_cell_measurement_theta_max      33
_cell_measurement_theta_min      2
_cell_volume                     4538.3(2)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'Diamond GDA'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_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                 'Pilatus 2M'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device
'Pilatus 2M detector on Crystal Logic diffractometer'
_diffrn_measurement_device_type  'Photon counting area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.114
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            93015
_diffrn_reflns_theta_full        31.292
_diffrn_reflns_theta_max         36.386
_diffrn_reflns_theta_min         1.766
_diffrn_source                   Synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.039
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            clear_pale_orange
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2177.621
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.005
_refine_diff_density_max         2.66
_refine_diff_density_min         -1.34
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         9208
_refine_ls_number_restraints     1878
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.0009512
_refine_ls_shift/su_mean         0.0000263
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.09P)^2^ +23.64P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1990
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1990
_reflns_limit_h_max              38
_reflns_limit_h_min              -38
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                6457
_reflns_number_total             22611
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.04
_oxford_diffrn_Wilson_scale      7.06
_oxford_refine_ls_r_factor_ref   0.0978
_oxford_refine_ls_scale          0.703(2)
_oxford_reflns_number_all        9208
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '029jl16 (6693)'
_cod_data_source_file            ja6b12745_si_002.cif
_cod_data_source_block           10-Se-I
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               4125652