The synthesis of some pyridyl functionalized calix[4]arenes as the sensor molecule for silver ion-selective electrodes
Zeng, Xianshun; Weng, Linhong; Chen, Langxing; Leng, Xuebing; Ju, Hongfang; He, Xiwen; Zhang, Zheng-Zhi; Journal of the Chemical Society, Perkin Transactions 2  (2001) 545–; doi:10.1039/b008114k

data_7216924
_publ_section_title
;
 The synthesis of some pyridyl functionalized calix[4]arenes as the sensor
 molecule for silver ion-selective electrodes
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              545
_journal_paper_doi               10.1039/b008114k
_journal_year                    2001
_chemical_formula_sum            'C65 H86 N2 O7'
_chemical_formula_weight         1007.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.396(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.401(17)
_cell_length_b                   13.436(10)
_cell_length_c                   22.040(18)
_cell_measurement_reflns_used    2458
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.145
_cell_measurement_theta_min      2.166
_cell_volume                     6309(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_av_sigmaI/netI    0.2145
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21932
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        5.67
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.724544
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0062(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    'not refinement'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         10972
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.2765
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.172
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1083P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2755
_reflns_number_gt                3020
_reflns_number_total             10972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008114k.txt
_cod_data_source_block           000410b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7216924