<i>catena</i>-Poly[[[aqua(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')(nitrato-κ<i>O</i>)copper(II)]-μ-4,4'-dithiodipyridine-κ^2^<i>N</i>:<i>N</i>'] nitrate monohydrate]
Seidel, Rüdiger W.; Oppel, Iris M.; Acta Crystallographica Section C 65 (2009) m235–m237; doi:10.1107/S0108270109015418

data_2017182
_publ_section_title
;<i>catena</i>-Poly[[[aqua(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')(nitrato-\k<i>O</i>)copper(II)]-\m-4,4'-dithiodipyridine-\k^2^<i>N</i>:<i>N</i>']
 nitrate monohydrate]
;
_journal_coeditor_code           GD3289
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m235
_journal_page_last               m237
_journal_paper_doi               10.1107/S0108270109015418
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu (N O3) (C2 H4 N2) (C10 H8 N2 S2) (H2 O)] N O3 , H2 O'
_chemical_formula_moiety         'C12 H18 Cu N5 O4 S2 + , N O3 - , H2 O'
_chemical_formula_sum            'C12 H20 Cu N6 O8 S2'
_chemical_formula_weight         504.00
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aqua(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')(nitrato-
\k<i>O</i>)copper(II)]-\m~2~-4,4'-dithiodipyridine-\k^2^<i>N</i>:<i>N</i>']
nitrate monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL97 and IUCr template'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.512(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5762(11)
_cell_length_b                   21.844(2)
_cell_length_c                   11.092(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      12.618
_cell_measurement_theta_min      4.655
_cell_volume                     1946.2(10)
_computing_cell_refinement       'XSCANS (Bruker, 1999)'
_computing_data_collection       'XSCANS (Bruker, 1999)'
_computing_data_reduction        'XSCANS (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4383
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  0.7605
_exptl_absorpt_correction_T_min  0.5432
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'ABSPsiScan in PLATON (Spek, 2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3419
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0421P)^2^+1.0178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                2847
_reflns_number_total             3419
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3289.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017182
_cod_database_fobs_code          2017182