Molecular tectonics: on the formation of 1-D silver coordination networks by thiacalixarenes bearing nitrile groups.
Kozlova, Marina N.; Ferlay, Sylvie; Solovieva, Svetlana E.; Antipin, Igor S.; Konovalov, Alexander I.; Kyritsakas, Nathalie; Hosseini, Mir Wais; Dalton transactions (Cambridge, England : 2003)  (2007) 5126–5131; doi:10.1039/b712351e

data_7006305
_publ_section_title
;
 Molecular tectonics: on the formation of 1-D silver coordination
 networks by thiacalixarenes bearing nitrile groups.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5126
_journal_page_last               5131
_journal_paper_doi               10.1039/b712351e
_journal_year                    2007
_chemical_formula_moiety
'2(C112 H136 Ag2 N8 O8 S8), 0.5(C6 H16 O2), 2(C3 H8 O), 8( C H Cl3)'
_chemical_formula_sum            'C241 H304 Ag4 B4 Cl24 F16 N16 O19 S16'
_chemical_formula_weight         5871.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 96.081(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   20.780(2)
_cell_length_b                   15.006(3)
_cell_length_c                   23.042(2)
_cell_measurement_reflns_used    2577
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.41
_cell_measurement_theta_min      2.51
_cell_volume                     7144.6(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            74628
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         0.89
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.8990
_exptl_absorpt_correction_T_min  0.8874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3030
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.974
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.199
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1399
_refine_ls_number_reflns         30720
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.1057
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.5277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2830
_refine_ls_wR_factor_ref         0.3317
_reflns_number_gt                17499
_reflns_number_total             30720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712351e.txt
_cod_data_source_block           e984a
_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        7144.9(17)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7006305