Conservation of a unique noncovalent motif in a tetracyanoresorcin[4]arene silver complex
Mossine, Andrew V.; Thavornyutikarn, Praput; Atwood, Jerry L.; CrystEngComm 15 (2013) 1673–; doi:10.1039/c2ce26802g

data_7209184
_publ_section_title
;
 Conservation of a unique noncovalent motif in a
 tetracyanoresorcin[4]arene silver complex
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1673
_journal_paper_doi               10.1039/c2ce26802g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C56 H68 N4 O8 Ag1, 3.6(C1H4O1), 0.3(H2O)'
_chemical_formula_sum            'C59.6 H83 Ag N4 O11.9'
_chemical_formula_weight         1153.7990
_chemical_name_common
'C-hexyltetracyanoresorcin(4)arene silver complex'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6936(18)
_cell_length_b                   15.9984(19)
_cell_length_c                   26.489(3)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.326
_cell_measurement_theta_min      2.381
_cell_volume                     6650.7(13)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            77688
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.49
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Data were corrected for decay and absorption using the program
SADABS (Sheldrick, G. M. (2003). SADABS. Version 2.10.
University of G\"ottingen, Germany).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2439
_exptl_crystal_recrystallization_method '8:1 methanol:water'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         15196
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.1058
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2857
_refine_ls_wR_factor_ref         0.3363
_reflns_number_gt                8239
_reflns_number_total             15196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26802g.txt
_cod_data_source_block           C-hexytetracyanoresorcinarene/Ag
_cod_original_cell_volume        6650.6(13)
_cod_original_formula_sum        'C59.60 H83 Ag N4 O11.90'
_cod_database_code               7209184