meta-Bridged calix[4]arenes: a straightforward synthesis via organomercurial chemistry
Karolina Flidrova; Petr Slavik; Vaclav Eigner; Hana Dvorakova; Pavel Lhotak; Chem.Commun. 49 (2013) 6749–; doi:10.1039/c3cc43284j

data_7109539
_publ_section_title
;
 meta-Bridged calix[4]arenes: a straightforward synthesis via
 organomercurial chemistry
;
_journal_name_full               Chem.Commun.
_journal_page_first              6749
_journal_paper_doi               10.1039/c3cc43284j
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C40 H46 O4'
_chemical_formula_sum            'C40 H46 O4'
_chemical_formula_weight         590.8
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.7475(19)
_cell_angle_beta                 110.181(2)
_cell_angle_gamma                92.2470(19)
_cell_formula_units_Z            2
_cell_length_a                   10.6165(2)
_cell_length_b                   11.7880(3)
_cell_length_c                   14.3411(3)
_cell_measurement_reflns_used    20781
_cell_measurement_temperature    120.00(14)
_cell_measurement_theta_max      66.97
_cell_measurement_theta_min      3.36
_cell_volume                     1644.55(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0111
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31302
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.1927
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.186
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       1900(400)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.46
_refine_ls_goodness_of_fit_ref   2.38
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    184
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.0062
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                5158
_reflns_number_total             5780
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c3cc43284j.txt
_cod_data_source_block           KF_609_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7109539