#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:19:33 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/44/4134410.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4134410
loop_
_publ_author_name
'Rahman, Faiz-Ur'
'Tzeli, Demeter'
'Petsalakis, Ioannis D.'
'Theodorakopoulos, Giannoula'
'Ballester, Pablo'
'Rebek, Jr, Julius'
'Yu, Yang'
_publ_section_title
;
 Chalcogen Bonding and Hydrophobic Effects Force Molecules into Small
 Spaces.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5876
_journal_page_last               5883
_journal_paper_doi               10.1021/jacs.0c01290
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C166 H164 N24 O24 Se8'
_chemical_formula_weight         3510.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                84.628(5)
_cell_angle_beta                 89.020(5)
_cell_angle_gamma                79.679(5)
_cell_formula_units_Z            8
_cell_length_a                   23.5179(18)
_cell_length_b                   41.767(4)
_cell_length_c                   43.084(4)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      43.83
_cell_measurement_theta_min      2.27
_cell_volume                     41453(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1571
_diffrn_reflns_av_unetI/netI     0.1610
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            569355
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        51.741
_diffrn_reflns_theta_max         51.741
_diffrn_reflns_theta_min         1.661
_exptl_absorpt_coefficient_mu    1.405
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       block
_exptl_crystal_F_000             14336
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.095
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     7948
_refine_ls_number_reflns         136738
_refine_ls_number_restraints     10392
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.2449
_refine_ls_R_factor_gt           0.1521
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²+420.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3570
_refine_ls_wR_factor_ref         0.4054
_reflns_Friedel_coverage         0.000
_reflns_number_gt                51138
_reflns_number_total             136738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01290_si_001.cif
_cod_data_source_block           znz2204_0m_a_sq
_cod_depositor_comments          'Adding full bibliography for 4134410.cif.'
_cod_database_code               4134410
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.872
