1,2,9,10,17,18,25,26,27,28,35,36,37,38,39,40-Hexadecasila[28](1,2,4,5)-cyclophane and its open-chain homologs
Kyushin, Soichiro; Kitahara, Tsukasa; Tanaka, Ryoji; Takeda, Masanori; Matsumoto, Takeshi; Matsumoto, Hideyuki; Chemical Communications  (2001) 2714–; doi:10.1039/b107706f

data_7125507
_publ_section_title
;
 1,2,9,10,17,18,25,26,27,28,35,36,37,38,39,40-Hexadecasila[28](1,2,4,5)-cyclophane
 and its open-chain homologs
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2714
_journal_paper_doi               10.1039/b107706f
_journal_year                    2001
_chemical_formula_analytical     'C56 H104 Si16 '
_chemical_formula_moiety         'C56 H104 Si16 '
_chemical_formula_sum            'C56 H104 Si16'
_chemical_formula_weight         1226.81
_chemical_name_common
;
1,1,2,2,9,9,10,10,17,17,18,18,25,25,26,26,27,27,
28,28,35,35,36,36,37,37,38,38,39,39,40,40-dotriacontamethyl-
1,2,9,10,17,18,25,26,27,28,35,36,37,38,39,40-hexadecasila-
[28](1,2,4,5)cyclophane
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Wed Aug 15 14:10:45 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 105.28(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.317(2)
_cell_length_b                   48.495(5)
_cell_length_c                   15.523(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     7492(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      93.2
_diffrn_detector_area_resol_mean 0.010000
_diffrn_measurement_device_type  'Rigaku RAXIS-IV'
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4200
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2656.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.44
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.538
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.0050
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00017|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                3643
_reflns_number_total             4200
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b107706f.txt
_cod_data_source_block           tetramer
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_reflns_observed_expression' was replaced with
'_reflns_threshold_expression' as specified in the replacement file
'data/replacement-values/replacement_tags.lst'.

data name '_atom_site_calc_flags' was replaced with
'_atom_site_calc_flag' as specified in the replacement file
'data/replacement-values/replacement_tags.lst'.

data name '_atom_type_scat_imag' was replaced with
'_atom_type_scat_dispersion_imag' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c        '
_cod_original_formula_sum        'C56 H104 Si16 '
_cod_database_code               7125507