Poly[[tetraaquabis(μ~2~-2-nitroterephthalato-κ^3^<i>O</i>^1^:<i>O</i>^4^,<i>O</i>^4'^)(μ~2~-piperazine-κ^3^<i>N</i>:<i>N</i>')dicadmium(II)] dihydrate]
Guo, Ming-Lin; Guo, Chen-Hu; Acta Crystallographica Section C 64 (2008) m342–m344; doi:10.1107/S010827010802903X

data_2016788
_publ_section_title
;Poly[[tetraaquabis(\m~2~-2-nitroterephthalato-\k^3^<i>O</i>^1^:<i>O</i>^4^,<i>O</i>^4'^)(\m~2~-piperazine-\k^3^<i>N</i>:<i>N</i>')dicadmium(II)]
 dihydrate]
;
_journal_coeditor_code           AV3159
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m342
_journal_page_last               m344
_journal_paper_doi               10.1107/S010827010802903X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cd2 (C8 H3 N O6)2 (H2 O)4 (C4 H10 N2)] , 2H2 O'
_chemical_formula_moiety         'C20 H24 Cd2 N4 O16 , 2H2 O'
_chemical_formula_sum            'C20 H28 Cd2 N4 O18'
_chemical_formula_weight         837.26
_chemical_name_systematic
;Poly[\m~2~-Piperazine-<i>N</i>,<i>N</i>'-tetraaquabis[(\m~2~-2-nitroterephthalato-<i>O</i>:<i>O</i>',<i>O</i>'')dicadmium(II)]
 dihydrate]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.374(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.572(3)
_cell_length_b                   17.755(5)
_cell_length_c                   7.390(2)
_cell_measurement_reflns_used    4289
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.29
_cell_volume                     1337.5(6)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6702
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0411P)^2^+9.0605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                2019
_reflns_number_total             2331
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3159.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016788
_cod_database_fobs_code          2016788