Shaping of calix[4]arenes via double bridging of the upper rim
Slavík, Petr; Eigner, Václav; Lhoták, Pavel; CrystEngComm 18 (2016) 4964–; doi:10.1039/C6CE00314A

data_7224456
_publ_section_title
;
 Shaping of calix[4]arenes via double bridging of the upper rim
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4964
_journal_paper_doi               10.1039/C6CE00314A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C40 H46 I2 O4'
_chemical_formula_sum            'C40 H46 I2 O4'
_chemical_formula_weight         844.61
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-02-03 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.1099(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.7415(16)
_cell_length_b                   14.3866(6)
_cell_length_c                   15.6815(6)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    180
_cell_measurement_theta_max      47
_cell_measurement_theta_min      11
_cell_volume                     8732.1(6)
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.104
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            56091
_diffrn_reflns_theta_full        67.022
_diffrn_reflns_theta_max         68.390
_diffrn_reflns_theta_min         2.283
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.566
_exptl_absorpt_correction_T_max  0.25
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3391.993
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.463
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.40
_refine_diff_density_min         -2.95
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9725
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7962
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.0015032
_refine_ls_shift/su_mean         0.0000395
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 8.65 11.8 3.46 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2300
_refine_ls_wR_factor_gt          0.2139
_refine_ls_wR_factor_ref         0.2300
_reflns_limit_h_max              46
_reflns_limit_h_min              -47
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6593
_reflns_number_total             7997
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.08
_oxford_diffrn_Wilson_scale      537.06
_oxford_refine_ls_r_factor_ref   0.0918
_oxford_refine_ls_scale          0.030916(6)
_oxford_reflns_number_all        7962
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c6ce00314a2.cif
_cod_data_source_block           6_PE509_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
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 7224456--7224459.cif.
;
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               7224456