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_7209183
_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, 3(C1 H4 O1), 1(H2 O1)'
_chemical_formula_sum            'C59 H82 N4 O12'
_chemical_formula_weight         1039.29
_chemical_name_common            C-hexyltetracyanoresorcin(4)arene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.477(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.167(5)
_cell_length_b                   16.430(4)
_cell_length_c                   19.731(5)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      53.684
_cell_measurement_theta_min      4.492
_cell_volume                     5879(3)
_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, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68252
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.57
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.88
_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            orange
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2240
_exptl_crystal_recrystallization_method '8:1 methanol:water'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         13444
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0859P)^2^+4.2531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                10357
_reflns_number_total             13444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26802g.txt
_cod_data_source_block           C-hexyltetracyanoresorcin[4]arene
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7209183