3D-, 2D- and 1D-supramolecular structures of {Zn[S2CN(CH2CH2OH)R]2}2 and their {Zn[S2CN(CH2CH2OH)R]2}2(4,4′-bipyridine) adducts for R = CH2CH2OH, Me or Et: polymorphism and pseudo-polymorphism
Benson, Ronald E.; Ellis, Carol A.; Lewis, Clairissa E.; Tiekink, Edward R.T.; CrystEngComm 9 (2007) 930–; doi:10.1039/b706442j

data_7202932
_publ_section_title
;
 3D-, 2D- and 1D-supramolecular structures of {Zn[S2CN(CH2CH2OH)R]2}2
 and their {Zn[S2CN(CH2CH2OH)R]2}2(4,4&#x2032;-bipyridine) adducts for
 R = CH2CH2OH, Me or Et: polymorphism and pseudo-polymorphism
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              930
_journal_paper_doi               10.1039/b706442j
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C20 H40 N4 O8 S8 Zn2'
_chemical_formula_sum            'C20 H40 N4 O8 S8 Zn2'
_chemical_formula_weight         851.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.620(15)
_cell_length_b                   8.458(4)
_cell_length_c                   13.838(7)
_cell_measurement_reflns_used    8323
_cell_measurement_temperature    218(2)
_cell_measurement_theta_max      33.4
_cell_measurement_theta_min      1.4
_cell_volume                     3467(3)
_computing_cell_refinement
;
Rigaku (2006). SCXmini Benchtop Crystallography System software,
Version 1.0. Rigaku Americas Corp.,
9009 New Trails Drive, The Woodlands, TX 77381--5209, USA
;
_computing_data_collection
;
Rigaku (1998). Process-Auto: Automatic Data Acquisition and
Processing Package for Imaging Plate and CCD Diffractometers.
Rigaku Corporation, 3--9--12 Matsubara-cho, Akishima, Tokyo 196--866,
JAPAN
;
_computing_data_reduction
;
Rigaku (2005). CrystalStructure: Structure Solution and
Refinement program, Version 3.7. Rigaku Americas Corp.,
9009 New Trails Drive, The Woodlands, TX 77381--5209, USA
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'PATTY in DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      218(2)
_diffrn_detector_area_resol_mean '4900 0 for SAT'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27068
_diffrn_reflns_theta_full        27.4
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.912
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.34
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00062(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3933
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.17
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.036
_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^)+(0.032P)^2^+1.590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                3541
_reflns_number_total             3933
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b706442j.txt
_cod_data_source_block           (1)
_cod_original_sg_symbol_Hall     '-P 2n 2ab '
_cod_database_code               7202932