Extending the family of heteroditopic calix[4]diquinone receptors for cooperative AND ion-pair recognition
McConnell, Anna J.; Serpell, Christopher J.; Beer, Paul D.; New Journal of Chemistry 36 (2012) 102–; doi:10.1039/c1nj20708c

data_7052820
_publ_section_title
;
 Extending the family of heteroditopic calix[4]diquinone receptors for
 cooperative AND ion-pair recognition
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              102
_journal_paper_doi               10.1039/c1nj20708c
_journal_volume                  36
_journal_year                    2012
_chemical_formula_moiety         'C44 H43 N3 O10, H20, .5(C5 H10 O2)'
_chemical_formula_sum            'C46.5 H50 N3 O12'
_chemical_formula_weight         842.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-03-16
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 103.7671(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.37900(10)
_cell_length_b                   15.0967(2)
_cell_length_c                   20.7767(3)
_cell_measurement_reflns_used    10907
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      5
_cell_volume                     4075.89(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            87793
_diffrn_reflns_theta_full        28.198
_diffrn_reflns_theta_max         29.070
_diffrn_reflns_theta_min         5.125
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0808
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         6235
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000230
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.01P)^2^ + 0.04P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0847
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0595
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                6235
_reflns_number_total             10734
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.33
_oxford_diffrn_Wilson_scale      14.43
_oxford_refine_ls_scale          0.2766(4)
_oxford_structure_analysis_title '3140748 Compound 84'
_cod_data_source_file            c1nj20708c.txt
_cod_data_source_block           17
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/a 1 '
_cod_original_formula_sum        'C46.50 H50 N3 O12'
_cod_database_code               7052820