A facile synthesis of large extraannular-functionalized phenyl-ethynyl macrocycles containing m-terphenyl units.
Höger, Sigurd; Rosselli, Silvia; Ramminger, Anne-Désirée; Enkelmann, Volker; Organic letters 4 (2002) 4269–4272; doi:10.1021/ol026870y

data_1507498
_publ_section_title
;
 A facile synthesis of large extraannular-functionalized phenyl-ethynyl
 macrocycles containing m-terphenyl units.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              4269
_journal_page_last               4272
_journal_paper_doi               10.1021/ol026870y
_journal_volume                  4
_journal_year                    2002
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         ' C34 H28 I2 O3 '
_chemical_formula_sum            'C34 H28 I2 O3'
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_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
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_cell_angle_beta                 96.821(1)
_cell_angle_gamma                90.000
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_cell_length_b                   7.4811(5)
_cell_length_c                   22.069(1)
_cell_measurement_temperature    205
_cell_measurement_theta_max      25.5
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_computing_data_collection       EvalCCD
_computing_data_reduction        Molen
_computing_molecular_graphics    Cameron
_computing_publication_material  Crystals
_computing_structure_refinement  Crystals
_computing_structure_solution    Shelxs97
_diffrn_ambient_temperature      205
_diffrn_measurement_device       KCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4568
_diffrn_reflns_theta_max         24.52
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    2.072
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       plate
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_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.8488
_refine_ls_number_parameters     353
_refine_ls_number_reflns         1725
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.103298
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
 2.64    -.422E-01 2.24    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0523
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_gt                1725
_reflns_number_total             2972
_reflns_threshold_expression     >3.50\s(I)
_cod_data_source_file            si_20020006198.cif
_cod_data_source_block           9hoe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3046.0
_cod_original_sg_symbol_H-M      'P 1 21/a 1 '
_cod_original_formula_sum        ' C34 H28 I2 O3 '
_cod_database_code               1507498