Polymeric Zn(II) and Cd(II) Sulfates with Bipyridine and Dioxime Ligands: Supramolecular Isomerism, Chirality, and Luminescence
Croitor, Lilia; Coropceanu, Eduard B.; Siminel, Anatolii V.; Kravtsov, Victor Ch.; Fonari, Marina S.; Crystal Growth & Design 11 (2011) 3536–; doi:10.1021/cg200465f

data_4500897
_publ_section_title
;
 Polymeric Zn(II) and Cd(II) Sulfates with Bipyridine and Dioxime Ligands:
 Supramolecular Isomerism, Chirality, and Luminescence
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3536
_journal_paper_doi               10.1021/cg200465f
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C18 H22 Cd N4 O6 S'
_chemical_formula_sum            'C18 H22 Cd N4 O6 S'
_chemical_formula_weight         534.86
_chemical_name_common
; 
catena-(mu2-1,2-bis(4-pyridyl)-ethane)-
(1,2-cyclohexanedione dioxime)-(sulfato-cadmium(II))
;
_chemical_name_systematic
; 
catena-(mu2-1,2-bis(4-pyridyl)-ethane)-
(1,2-cyclohexanedione dioxime)-(sulfato-cadmium(II))
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5841(3)
_cell_length_b                   10.0629(3)
_cell_length_c                   23.0354(9)
_cell_measurement_reflns_used    1486
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6779
_cell_measurement_theta_min      2.9292
_cell_volume                     2221.62(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5276
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3953
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0158P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                2774
_reflns_number_total             3953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200465f_si_001.cif
_cod_data_source_block           380
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4500897