Crystal structure of a layered coordination polymer based on a 4^4^ net containing Cd^2+^ ions and 1,5-bis(pyridin-4-yl)pentane linkers
Harrison, William T. A.; Plater, M. John; deSilva, Ben M. deSilva; Foreman, Mark R. St J.; Acta Crystallographica Section E 70 (2014) 80–83; doi:10.1107/S1600536814014779

data_2239781
_publ_section_title
;
 Crystal structure of a layered coordination polymer based on a 4^4^ net
 containing Cd^2+^ ions and 1,5-bis(pyridin-4-yl)pentane linkers
;
_journal_coeditor_code           WM0007
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              80
_journal_page_last               83
_journal_paper_doi               10.1107/S1600536814014779
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Cd (C15 H18 N2)2 (H2 O)2] (Cl O4)2, C15 H18 N2, C2 H6 O'
_chemical_formula_moiety
'C30 H40 Cd N6 O2 2+, 2(Cl O4 -), C15 H18 N2, C2 H6 O'
_chemical_formula_sum            'C47 H64 Cd Cl2 N6 O11'
_chemical_formula_weight         1072.34
_chemical_name_systematic
;
Poly[[diaquabis[1,5-bis(pyridin-4-yl)pentane-\k^2^<i>N</i>:<i>N</i>']cadmium]
bis(perchlorate) 1,5-bis(pyridin-4-yl)pentane ethanol monosolvate]
;
_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_method           SHELXL-97
_cell_angle_alpha                87.1630(10)
_cell_angle_beta                 85.0010(10)
_cell_angle_gamma                66.5090(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0618(3)
_cell_length_b                   10.1653(3)
_cell_length_c                   27.0304(11)
_cell_measurement_reflns_used    8655
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.91
_cell_volume                     2525.60(15)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997) and SORTAV (Blessing,
1995)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and ATOMS (Dowty, 1998)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_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  0.1353
_diffrn_reflns_av_sigmaI/netI    0.1590
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            20841
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.9706
_exptl_absorpt_correction_T_min  0.9423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.935
_refine_diff_density_min         -1.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         9645
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0908
_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^)+(0.0516P)^2^+20.6910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2206
_reflns_number_gt                6116
_reflns_number_total             9645
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm0007sup1.cf
_cod_data_source_block           I
_cod_database_code               2239781
_cod_database_fobs_code          2239781