Anion-Directed Assembly of Macrocycle and Helix
Zhang, Xuanjun; Zhou, Xiao-Ping; Li, Dan; Crystal Growth & Design 6 (2006) 1440–; doi:10.1021/cg060076s

data_4508677
_publ_section_title
;
 Anion-Directed Assembly of Macrocycle and Helix
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1440
_journal_paper_doi               10.1021/cg060076s
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C28 H36 Cd Cl2 N8 O2 S2'
_chemical_formula_weight         764.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 105.951(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.428(4)
_cell_length_b                   22.396(9)
_cell_length_c                   7.908(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1605.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4842
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.017
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                1715
_reflns_number_total             1861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060076ssup3.cif
_cod_data_source_block           0713am
_cod_original_cell_volume        1605.5(12)
_cod_database_code               4508677