A calixarene‒amide‒tetrathiafulvalene assembly for the electrochemical detection of anions
Zhao, Bang-Tun; Blesa, María-Jesús; Mercier, Nicolas; Le Derf, Franck; Sallé, Marc; New Journal of Chemistry 29 (2005) 1164–; doi:10.1039/b504339e

data_7050113
_publ_section_title
;
 A calixarene--amide--tetrathiafulvalene assembly for the
 electrochemical detection of anions
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1164
_journal_paper_doi               10.1039/b504339e
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         'C71 H86 C12 N2 O7 S16'
_chemical_formula_sum            'C71 H86 Cl2 N2 O7 S16'
_chemical_formula_weight         1663.28
_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'
_audit_creation_date             2005-05-27T13:16:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.952(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.106(3)
_cell_length_b                   12.3869(12)
_cell_length_c                   31.118(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     8423.5(19)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.702
_diffrn_measured_fraction_theta_max 0.702
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15875
_diffrn_reflns_theta_full        21
_diffrn_reflns_theta_max         21
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.56
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.0030(5)
_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   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.2719
_refine_ls_R_factor_gt           0.2311
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+724.3876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4728
_refine_ls_wR_factor_ref         0.4906
_reflns_number_gt                4207
_reflns_number_total             6357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b504339e.txt
_cod_data_source_block           nm10a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        8423.7(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7050113