Single Step Synthesis of Acetylene-Substituted Oxacalix[4]arenes.
Wackerly, Jay Wm; Zhang, Mengfei; Nodder, Stephen T.; Carlin, Stephen M.; Katz, Jeffrey L.; Organic letters 16 (2014) 2920–2922; doi:10.1021/ol5010627

data_1516122
_publ_section_title
;
 Single Step Synthesis of Acetylene-Substituted Oxacalix[4]arenes.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2920
_journal_page_last               2922
_journal_paper_doi               10.1021/ol5010627
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C58 H36 O4'
_chemical_formula_sum            'C58 H36 O4'
_chemical_formula_weight         796.87
_chemical_name_common            'compound 4b'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 101.497(5)
_cell_angle_gamma                98.755(5)
_cell_formula_units_Z            2
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_cell_length_b                   14.085(4)
_cell_length_c                   14.436(4)
_cell_measurement_reflns_used    18298
_cell_measurement_temperature    273(2)
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_cell_measurement_theta_min      1.628
_cell_volume                     2171.7(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_diffrn_ambient_temperature      273(2)
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_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_reflns_theta_min         1.628
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.075
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       feathered
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_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.3638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4285
_reflns_number_total             8747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5010627_si_002.cif
_cod_data_source_block           Katz119m_a
_cod_depositor_comments
;Adding full bibliography for 1516122.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2171.7(12)
_cod_database_code               1516122
_shelx_estimated_absorpt_t_min   0.968
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_shelxl_version_number           2013-4
_shelx_res_checksum              99594
_shelx_hkl_checksum              69764