Solvent-dependent copper(i) conformational supramolecular pseudo-polymorphs based on a flexible thioether ligand
Peng, Rong; Deng, Shi-Ren; Li, Mian; Li, Dan; Li, Zao-Ying; CrystEngComm 10 (2008) 590–; doi:10.1039/b717165j

data_7201850
_publ_section_title
;
 Solvent-dependent copper(i) conformational supramolecular
 pseudo-polymorphs based on a flexible thioether ligand
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              590
_journal_paper_doi               10.1039/b717165j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C16 H14 N2 S3'
_chemical_formula_sum            'C16 H14 N2 S3'
_chemical_formula_weight         330.47
_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                84.285(3)
_cell_angle_beta                 79.070(3)
_cell_angle_gamma                76.170(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3357(15)
_cell_length_b                   8.5934(17)
_cell_length_c                   13.030(3)
_cell_measurement_reflns_used    3309
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.44
_cell_volume                     781.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6772
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0591P)^2^+0.1290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                3043
_reflns_number_total             3485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717165j.txt
_cod_data_source_block           1220cm
_cod_original_cell_volume        781.9(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201850