Assembly and property of four 2D layer-like coordination polymers with different structural features derived from bis(3-pyridylformyl)piperazine ligand and aromatic dicarboxylic acids with nitro group
Wang, Xiu-Li; Mu, Bao; Lin, Hong-Yan; Liu, Guo-Cheng; Tian, Ai-Xiang; Yang, Song; CrystEngComm 14 (2012) 1001–; doi:10.1039/c1ce05824j

data_7207021
_publ_section_title
;
 Assembly and property of four 2D layer-like coordination polymers with
 different structural features derived from bis(3-pyridylformyl)piperazine
 ligand and aromatic dicarboxylic acids with nitro group
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              1001
_journal_paper_doi               10.1039/c1ce05824j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C24 H21 Cd N5 O9, H2 O'
_chemical_formula_sum            'C24 H23 Cd N5 O10'
_chemical_formula_weight         653.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 101.5330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5358(8)
_cell_length_b                   8.9425(6)
_cell_length_c                   12.8250(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1296.30(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9439
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4382
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.2329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                4313
_reflns_number_total             4582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05824j.txt
_cod_data_source_block           complex4
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C24 H23 Cd N5 O10 '
_cod_database_code               7207021