1,2-Cyclohexanedionedioxime as a useful co-ligand for fabrication of one-dimensional Zn(ii) and Cd(ii) coordination polymers with wheel-and-axle topology and luminescent properties
Croitor, Lilia; Coropceanu, Eduard B.; Siminel, Anatolii V.; Kulikova, Olga; Zelentsov, Vyacheslav I.; Datsko, Tatiana; Fonari, Marina S.; CrystEngComm 14 (2012) 3750–; doi:10.1039/c2ce00020b

data_7207727
_publ_section_title
;
 1,2-Cyclohexanedionedioxime as a useful co-ligand for fabrication of
 one-dimensional Zn(ii) and Cd(ii) coordination polymers with
 wheel-and-axle topology and luminescent properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3750
_journal_paper_doi               10.1039/c2ce00020b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C12 H12 N2, 2(C6 H10 N2 O2)'
_chemical_formula_sum            'C24 H32 N6 O4'
_chemical_formula_weight         468.56
_chemical_name_common
;
4,4^'^-bipyrydine ethane bis(1,2-cyclohexanedionedioxime)
clathrate
;
_chemical_name_systematic
;
4,4^'^-bipyrydine ethane bis(1,2-cyclohexanedionedioxime)
clathrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Sun Dec 25 08:48:59 2011'
;
_audit_creation_method
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_cell_angle_alpha                100.430(7)
_cell_angle_beta                 93.113(7)
_cell_angle_gamma                92.860(7)
_cell_formula_units_Z            1
_cell_length_a                   7.8595(7)
_cell_length_b                   8.8017(7)
_cell_length_c                   9.0249(8)
_cell_measurement_reflns_used    1109
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0632
_cell_measurement_theta_min      2.9688
_cell_volume                     611.96(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4423
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             250
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.120
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2403
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0454P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                1373
_reflns_number_total             2403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce00020b.txt
_cod_data_source_block           cl_1010
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207727