Design, synthesis and structural investigation of a 2-D coordination network based on the self-assembly of the tetracarboxylate derivative of tetrathiacalix[4]arene and silver cation
Akdas, Huriye; Graf, Ernest; Hosseini, Mir Wais; De Cian, André; Harrowfield, Jack McB.; Chemical Communications  (2000) 2219–; doi:10.1039/b007761p

data_7111145
_publ_section_title
;
 Design, synthesis and structural investigation of a 2-D coordination
 network based on the self-assembly of the tetracarboxylate derivative of
 tetrathiacalix[4]arene and silver cation
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2219
_journal_paper_doi               10.1039/b007761p
_journal_year                    2000
_chemical_formula_moiety         'C69 H69 Ag8 O34 S8'
_chemical_formula_sum            'C69 H69 Ag8 O34 S8'
_chemical_formula_weight         2561.77
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.224(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6647(6)
_cell_length_b                   24.7585(5)
_cell_length_c                   19.9024(7)
_cell_measurement_temperature    173
_cell_volume                     8209.7(4)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
  19102 reflections were collected using program Collect
 ("Collect" Data collection software, Nonius B.V., 1998)
 The conditions were as follow : crystal to detector distance =  36. mm.
 Scan angle =  1.0 deg 1 scans of   20 sec per frame.
 Data collection was divided into  3 set(s)
 with the following starting angles and number of frames :

 Set 1 Theta =    6.40 Omega =    0.00 Kappa =    0.00  181 frames
 Set 2 Theta =   -3.30 Kappa =    0.00 Phi   =    0.00   23 frames
 Set 3 Theta =   -6.40 Kappa =  117.00 Phi   =    0.00   30 frames
 Friedel pairs were averaged. Internal R = 0.05
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19102
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.157
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.07
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             5036
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.998
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   38.167
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         6997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.191
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0001 Fo^4^)+0.1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.487
_refine_ls_wR_factor_ref         0.062
_reflns_number_gt                6997
_reflns_number_total             19102
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b007761psup1.cif
_cod_data_source_block           st583
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^)+0.0001
Fo^4^)+0.1' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0001 Fo^4^)+0.1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8209.7(8)
_cod_database_code               7111145