Engineering of non-interpenetrating 3-D and 2-D networks and guest adsorption based on 4,4â€²-di(3-methyl)pyridyl sulfide copper(ii) complexes
Su, Xun-Cheng; Zhu, Shourong; Lin, Hua-Kuan; Leng, Xue-Bing; Chen, Yun-Ti; Journal of the Chemical Society, Dalton Transactions  (2001) 3163–; doi:10.1039/b104515f

data_7010851
_publ_section_title
;
 Engineering of non-interpenetrating 3-D and 2-D networks and guest
 adsorption based on 4,4\^a&#x20AC;&#x00B2;-di(3-methyl)pyridyl sulfide
 copper(ii) complexes
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3163
_journal_paper_doi               10.1039/b104515f
_journal_year                    2001
_chemical_formula_sum            'C29 H27 Cl9 Cu N6 O0 S4'
_chemical_formula_weight         970.40
_space_group_IT_number           14
_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                 92.980(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.588(3)
_cell_length_b                   18.717(5)
_cell_length_c                   18.227(5)
_cell_measurement_temperature    298(2)
_cell_volume                     4288.6(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0841
_diffrn_reflns_av_sigmaI/netI    0.1371
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16805
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_T_max  0.7818
_exptl_absorpt_correction_T_min  0.6601
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1906
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1767
_reflns_number_gt                2710
_reflns_number_total             7252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104515f.txt
_cod_data_source_block           001110c
_cod_database_code               7010851