Conformation Restriction of Nonplanar Di-2-pyrimidyl Sulfide with Intramolecular N···C Interaction and Its Supramolecular Silver(I) Complexes
Wan, Chong-Qing; Wang, Zi-Jia; Wang, Guo; Liu, Hao; Deng, Yu-Heng; Jin, Qiong-Hua; Crystal Growth & Design 12 (2012) 376–; doi:10.1021/cg201184x

data_4502931
_publ_section_title
;
 Conformation Restriction of Nonplanar Di-2-pyrimidyl Sulfide with
 Intramolecular N&#x00B7;&#x00B7;&#x00B7;C Interaction and Its
 Supramolecular Silver(I) Complexes
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              376
_journal_paper_doi               10.1021/cg201184x
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C8 H6 Ag N5 O3 S'
_chemical_formula_weight         360.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_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                   6.4342(2)
_cell_length_b                   7.9231(3)
_cell_length_c                   21.6589(8)
_cell_measurement_temperature    296(2)
_cell_volume                     1104.14(7)
_computing_cell_refinement       'Bruker Smart ApexII'
_computing_data_collection       'Bruker Smart ApexII detector'
_computing_data_reduction        'Bruker Sanit'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13483
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    2.023
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.572510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0217
_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^)+(0.0275P)^2^+0.2097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                2492
_reflns_number_total             2634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201184x_si_001.cif
_cod_data_source_block           complex4
_cod_original_cell_volume        1104.15(7)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4502931