Synthesis of inherently chiral calixarenes via direct mercuration of the partial cone conformation.
Slavík, Petr; Kohout, Michal; Böhm, Stanislav; Eigner, Václav; Lhoták, Pavel; Chemical communications (Cambridge, England) 52 (2016) 2366–2369; doi:10.1039/c5cc09388k

data_7118293
_publ_section_title
;
 Synthesis of inherently chiral calixarenes via direct mercuration of the
 partial cone conformation.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2366
_journal_page_last               2369
_journal_paper_doi               10.1039/c5cc09388k
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C40 H47 Cl1 Hg1 O4'
_chemical_formula_sum            'C40 H47 Cl Hg O4'
_chemical_formula_weight         827.9
_chemical_name_systematic        ' ?'
_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'
_audit_update_record
;
2015-11-05 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 131.016(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.8232(11)
_cell_length_b                   9.7905(3)
_cell_length_c                   26.7317(9)
_cell_measurement_reflns_used    12866
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      66.95
_cell_measurement_theta_min      4.38
_cell_volume                     7271.6(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_molecular_graphics    'Mercury (Macrae et. al., 2008)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2014)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1873
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-circle 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         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20101
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         3.18
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.576
_exptl_absorpt_correction_T_max  0.386
_exptl_absorpt_correction_T_min  0.1
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.5124
_exptl_crystal_description       needle
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.38
_refine_ls_goodness_of_fit_ref   1.37
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    222
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6388
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.0484
_refine_ls_shift/su_mean         0.0004
_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          0.0808
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                5878
_reflns_number_total             6388
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c5cc09388k3.cif
_cod_data_source_block           2e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118292--7118294.cif.
;
_cod_original_cell_volume        7271.5(6)
_cod_original_formula_sum        'C40 H47 Cl1 Hg1 O4'
_cod_database_code               7118293