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_4502932
_publ_section_title
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 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            'C24 H18 Ag3 Cl3 N12 O12 S3'
_chemical_formula_weight         1192.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.201(2)
_cell_angle_beta                 70.396(2)
_cell_angle_gamma                79.961(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9403(4)
_cell_length_b                   12.0036(3)
_cell_length_c                   15.6419(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1970.44(10)
_computing_cell_refinement       'Bruker Smart ApexII'
_computing_data_collection       'Bruker Smart ApexII detector'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29368
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.910
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.608412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Stick
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         6876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0882
_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^)+(0.0411P)^2^+32.1698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2137
_reflns_number_gt                4969
_reflns_number_total             6876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201184x_si_001.cif
_cod_data_source_block           complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502932