#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:34:25 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260613 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/72/7127203.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_7127203
loop_
_publ_author_name
'Shimoyama, Daisuke'
'Sekiya, Ryo'
'Haino, Takeharu'
_publ_section_title
;
 Absorption of chemicals in amorphous trisresorcinarene.
;
_journal_issue                   83
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12582
_journal_page_last               12585
_journal_paper_doi               10.1039/d0cc05066k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '(C258 H360 O48), 3.5(C6 H6)'
_chemical_formula_sum            'C279 H381 O48'
_chemical_formula_weight         4502.82
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-07-07T19:07:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-07-07 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.398(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.609(5)
_cell_length_b                   49.509(12)
_cell_length_c                   28.125(7)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      19.55
_cell_measurement_theta_min      2.18
_cell_volume                     28015(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bluker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.15
_diffrn_reflns_av_unetI/netI     0.1457
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            268149
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.157
_diffrn_reflns_theta_max         25.157
_diffrn_reflns_theta_min         1.605
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_description       block
_exptl_crystal_F_000             9756
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2760
_refine_ls_number_reflns         49871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.2741
_refine_ls_R_factor_gt           0.1611
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3963
_refine_ls_wR_factor_ref         0.446
_reflns_Friedel_coverage         0
_reflns_number_gt                19026
_reflns_number_total             49871
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05066k2.cif
_cod_data_source_block           20200219_haino_0m_a
_cod_depositor_comments          'Adding full bibliography for 7127203.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127203
