Linear extension of bithiophene compounds by the combination of C‒N covalent bond cross-coupling and N‒Ag coordinative bond formation
Wang, Li; Tao, Tao; Fu, Shu-Jun; Wang, Cheng; Huang, Wei; You, Xiao-Zeng; CrystEngComm 13 (2011) 747–; doi:10.1039/c0ce00689k

data_7205505
_publ_section_title
;
 Linear extension of bithiophene compounds by the combination of C--N
 covalent bond cross-coupling and N--Ag coordinative bond formation
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              747
_journal_paper_doi               10.1039/c0ce00689k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C14 H10 Ag N4 S2, Cl O4'
_chemical_formula_sum            'C14 H10 Ag Cl N4 O4 S2'
_chemical_formula_weight         505.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 101.940(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.731(4)
_cell_length_b                   8.046(3)
_cell_length_c                   15.458(5)
_cell_measurement_reflns_used    2575
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.881
_cell_measurement_theta_min      2.694
_cell_volume                     1670.8(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       '\f and \w 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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7929
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    1.646
_exptl_absorpt_correction_T_max  0.8527
_exptl_absorpt_correction_T_min  0.8022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0919P)^2^+4.6764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                2144
_reflns_number_total             2907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00689K.TXT
_cod_data_source_block           2
_cod_original_cell_volume        1670.9(9)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7205505