Meta-arylation of calixarenes using organomercurial chemistry.
Slavík, Petr; Flídrová, Karolína; Dvořáková, Hana; Eigner, Václav; Lhoták, Pavel; Organic & biomolecular chemistry 11 (2013) 5528–5534; doi:10.1039/c3ob41085d

data_7153047
_publ_section_title
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 Meta-arylation of calixarenes using organomercurial chemistry.
;
_journal_issue                   33
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5528
_journal_page_last               5534
_journal_paper_doi               10.1039/c3ob41085d
_journal_volume                  11
_journal_year                    2013
_chemical_formula_moiety         'C46 H51 N1 O6'
_chemical_formula_sum            'C46 H51 N O6'
_chemical_formula_weight         713.9
_chemical_name_systematic        ' ?'
_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                94.246(4)
_cell_angle_beta                 91.367(3)
_cell_angle_gamma                113.935(5)
_cell_formula_units_Z            2
_cell_length_a                   11.6871(5)
_cell_length_b                   12.8055(7)
_cell_length_c                   14.7108(6)
_cell_measurement_reflns_used    8100
_cell_measurement_temperature    119.8
_cell_measurement_theta_max      66.81
_cell_measurement_theta_min      3.79
_cell_volume                     2003.25(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET)
(compiled Feb 15 2011,09:34:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET)
(compiled Feb 15 2011,09:34:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET)
(compiled Feb 15 2011,09:34:54)
;
_diffrn_ambient_temperature      119.8
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13567
_diffrn_reflns_theta_full        66.5
_diffrn_reflns_theta_max         66.92
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.7 (release 14-02-2011 CrysAlis171 .NET)
(compiled Feb 15 2011,09:34:54)
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_density_diffrn    1.1832
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.537
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.217
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.74
_refine_ls_goodness_of_fit_ref   1.68
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    324
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6940
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.0446
_refine_ls_shift/su_mean         0.0015
_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          0.1017
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                5820
_reflns_number_total             6940
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c3ob41085d.txt
_cod_data_source_block           KF_630_1_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_formula_sum        'C46 H51 N1 O6'
_cod_database_code               7153047