<i>catena</i>-Poly[[[diaquacadmium(II)]-di-μ-4,4'-trimethylenedipyridine-κ^2^<i>N</i>:<i>N</i>'] dinitrate 4,4'-trimethylenedipyridine monohydrate]
Almeida Paz, Filipe A.; Bond, Andrew D.; Khimyak, Yaroslav Z.; Klinowski, Jacek; Acta Crystallographica Section E 58 (2002) m730–m732; doi:10.1107/S1600536802020573

data_2201595
_publ_section_title
;<i>catena</i>-Poly[[[diaquacadmium(II)]-di-\m-4,4'-trimethylenedipyridine-\k^2^<i>N</i>:<i>N</i>']
 dinitrate 4,4'-trimethylenedipyridine monohydrate]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m730
_journal_page_last               m732
_journal_paper_doi               10.1107/S1600536802020573
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Cd (C13 H14 N2)2 (H2 O)2] (N O3)2, C13 H14 N2, H2 O'
_chemical_formula_moiety
'C26 H32 Cd N4 O2 2+, C13 H14 N2, (N O3 -)2, H2 O'
_chemical_formula_sum            'C39 H48 Cd N8 O9'
_chemical_formula_weight         885.25
_chemical_name_common            CUmof-5
_chemical_name_systematic
;
catena-Poly[[[diaquacadmium(II)]-di-\m-4,4'-trimethylenedipyridine-\k^2^N:N']
dinitrate 4,4'-trimethylenedipyridine monohydrate]
;
_space_group_IT_number           1
_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
_cell_angle_alpha                93.500(2)
_cell_angle_beta                 110.936(2)
_cell_angle_gamma                114.273(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8088(3)
_cell_length_b                   10.6080(3)
_cell_length_c                   12.0502(4)
_cell_measurement_reflns_used    8531
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1035.21(6)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius 1998)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin-slice \w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11297
_diffrn_reflns_theta_full        26.94
_diffrn_reflns_theta_max         26.94
_diffrn_reflns_theta_min         3.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.596
_refine_ls_abs_structure_details '(Flack, 1983), 2369 Friedel pairs'
_refine_ls_abs_structure_Flack   0.031(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6863
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0335P)^2^+0.2087P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                6828
_reflns_number_total             6863
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6191.cif
_cod_data_source_block           I
_cod_database_code               2201595
_cod_database_fobs_code          2201595