5,5′-Dicyano-2,2′-bithiophene and 3,3′-dicyanobiphenyl: off-axis rod-like ligands for silver(I)
MacKinnon, Craig D.; Parent, Shawna L. M.; Mawhinney, Robert C.; Assoud, Abdeljalil; Robertson, Craig M.; CrystEngComm 11 (2009) 160–; doi:10.1039/b810479d

data_7200215
_publ_section_title
;
 5,5&#x2032;-Dicyano-2,2&#x2032;-bithiophene and
 3,3&#x2032;-dicyanobiphenyl: off-axis rod-like ligands for silver(I)
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              160
_journal_paper_doi               10.1039/b810479d
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C10 H4 N2 S2'
_chemical_formula_weight         216.27
_chemical_name_common            T2CN2
_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                87.9360(10)
_cell_angle_beta                 85.4850(10)
_cell_angle_gamma                82.1260(10)
_cell_formula_units_Z            1
_cell_length_a                   3.8090(2)
_cell_length_b                   7.4518(4)
_cell_length_c                   8.2086(5)
_cell_measurement_temperature    173(2)
_cell_volume                     230.00(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2744
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.932997
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'APEX II'
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             110
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0266P)^2^+0.1080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                889
_reflns_number_total             947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810479d.txt
_cod_data_source_block           cdm5_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200215