Solid-state assembly of oxyfunctionalized calix[4]arene derivatives
Gaeta, Carmine; Troisi, Francesco; Gavuzzo, Enrico; Camalli, Mercedes; Campi, Gaetano; Neri, Placido; CrystEngComm 12 (2010) 880–; doi:10.1039/b911108e

data_7211621
_publ_section_title
;
 Solid-state assembly of oxyfunctionalized calix[4]arene derivatives
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              880
_journal_paper_doi               10.1039/b911108e
_journal_volume                  12
_journal_year                    2010
_chemical_compound_source
;
;
_chemical_formula_moiety         'C50 H69 O10, C H3 O, O'
_chemical_formula_sum            'C51 H72 O12'
_chemical_formula_weight         876.12
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.099(5)
_cell_length_b                   18.769(7)
_cell_length_c                   16.860(6)
_cell_measurement_radiation      CuK\a
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      15.00
_cell_measurement_wavelength     1.54178
_cell_volume                     5092(3)
_computing_cell_refinement
' MSC/AFC DiffractometerControl Software (MSC,1988)'
_computing_data_collection
' MSC/AFC DiffractometerControl Software (MSC,1988)'
_computing_data_reduction        'TEXSAN Process (MSC,1985)'
_computing_molecular_graphics
; SIR2008 (part of IL MILIONE structure determination and refinement package)
Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G.,
Siliqi, D., Spagna, R.:
J. Appl. Crystallogr. 40, 609-613 (2007)
;
_computing_publication_material
; SIR2008 (part of IL MILIONE structure determination and refinement package)
Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G.,
Siliqi, D., Spagna, R.:
J. Appl. Crystallogr. 40, 609-613 (2007)
;
_computing_structure_refinement
; SIR2008 (part of IL MILIONE structure determination and refinement package)
Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G.,
Siliqi, D., Spagna, R.:
J. Appl. Crystallogr. 40, 609-613 (2007)
;
_computing_structure_solution
; SIR2008 (part of IL MILIONE structure determination and refinement package)
Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B.,
Cascarano, G.L., De Caro, L., Giacovazzo, C., Polidori, G.,
Siliqi, D., Spagna, R.:
J. Appl. Crystallogr. 40, 609-613 (2007)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 62.13
_diffrn_measured_fraction_theta_max 62.13
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku AFC-5 Diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_unetI/netI     7.824
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8829
_diffrn_reflns_theta_full        62.13
_diffrn_reflns_theta_max         62.13
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.865
_refine_ls_goodness_of_fit_gt    0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     562
_refine_ls_number_reflns         5447
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.095
_refine_ls_R_factor_gt           0.095
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     ' w=1/(18.2154+0.3383*F+0.0144*F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.148
_refine_ls_wR_factor_gt          0.148
_reflns_d_resolution_high        0.872
_reflns_d_resolution_low         12.540
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -19
_reflns_number_gt                5450
_reflns_number_total             8025
_reflns_threshold_expression     ' F >3.0 \s(F) '
_cod_data_source_file            b911108e.txt
_cod_data_source_block           2_calix4arene_C51H72O12.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_atom_site_thermal_displace_type' value 'uani' changed
to 'Uani' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (61
time).

'_atom_site_thermal_displace_type' value 'uiso' changed to
'Uiso' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (78 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7211621