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_7201849
_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 Cu I N2 S3, C H2 Cl2'
_chemical_formula_sum            'C17 H16 Cl2 Cu I N2 S3'
_chemical_formula_weight         605.84
_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                 104.904(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2520(15)
_cell_length_b                   16.453(3)
_cell_length_c                   14.991(3)
_cell_measurement_reflns_used    3103
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.35
_cell_volume                     2205.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13474
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    2.922
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangular
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.102
_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     235
_refine_ls_number_reflns         4918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0663P)^2^+2.4683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                3563
_reflns_number_total             4918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717165j.txt
_cod_data_source_block           0408am
_cod_original_cell_volume        2205.2(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7201849