Synthesis, structure, thermostability and luminescence properties of ZnIIand CdIIcoordination polymers based on dimethysuccinate and flexible 1,4-bis(imidazol-1-ylmethyl)benzene ligands
Liu, Yang; Feng, Yong-Lan; Fu, Wei-Wei; Acta Crystallographica Section C Structural Chemistry 72 (2016) –; doi:10.1107/S2053229616010603

data_2020565
_publ_section_title
;
 Synthesis, structure, thermostability and luminescence properties of
 ZnIIand CdIIcoordination polymers based on dimethysuccinate and flexible
 1,4-bis(imidazol-1-ylmethyl)benzene ligands
;
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229616010603
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cd2 (C6 H8 O4)2 (C14 H14 N4)]'
_chemical_formula_moiety         'C26 H30 Cd2 N4 O8'
_chemical_formula_sum            'C26 H30 Cd2 N4 O8'
_chemical_formula_weight         751.34
_chemical_name_systematic
Poly[[\m~2~-1,4-bis(imidazol-1-ylmethyl)benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^]bis(\m~3~-2,2-dimethylbutanoato-\k^3^<i>O</i>^1^:<i>O</i>^4^:<i>O</i>^4'^)dicadmium(II)]
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 115.703(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.575(3)
_cell_length_b                   20.477(5)
_cell_length_c                   13.938(3)
_cell_measurement_reflns_used    4764
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.36
_cell_volume                     2719.6(12)
_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8603
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.620
_exptl_absorpt_correction_T_max  0.7702
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.045
_refine_diff_density_min         -1.359
_refine_ls_extinction_coef       0.0034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.0557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                2963
_reflns_number_total             3381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yf3105sup1.cif
_cod_data_source_block           dj3531
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2020565
_cod_database_fobs_code 2020565