Hexameric assembly of 5,17-di-substituted calix[4]arene in the solid state
Yamasaki, Yutaro; Sekiya, Ryo; Haino, Takeharu; CrystEngComm  (2017) –; doi:10.1039/C7CE01515A

data_7229528
_publ_section_title
;
 Hexameric assembly of 5,17-di-substituted calix[4]arene in the solid
 state
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01515A
_journal_year                    2017
_chemical_formula_moiety         'C56 H62 N2 O8'
_chemical_formula_sum            'C56 H62 N2 O8'
_chemical_formula_weight         891.07
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-08-07T21:10:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-10-26 deposited with the CCDC.
2017-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.438(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.802(11)
_cell_length_b                   9.443(3)
_cell_length_c                   17.980(6)
_cell_measurement_reflns_used    2018
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      20.70
_cell_measurement_theta_min      2.28
_cell_volume                     4702(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.568
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bluker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         20.701
_diffrn_reflns_theta_min         2.274
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         2418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+5.4441P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1187
_reflns_Friedel_coverage         0
_reflns_number_gt                1840
_reflns_number_total             2418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01515a2.cif
_cod_data_source_block           rac1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        4703(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7229528
_shelx_res_checksum              27504