Poly[piperazine-1,4-diium [μ~4~-chlorido-μ~3~-chlorido-tri-μ~2~-chlorido-chloridodicadmate(II)] monohydrate]
Adib, Marwa; El Glaoui, Meher; Pereira da Silva, Pedro Sidonio; Ramos Silva, Manuela; Ben Nasr, Cherif; Acta Crystallographica Section E 68 (2012) m175–; doi:10.1107/S1600536812001626

data_2233564
_publ_section_title
;
 Poly[piperazine-1,4-diium
 [\m~4~-chlorido-\m~3~-chlorido-tri-\m~2~-chlorido-chloridodicadmate(II)]
 monohydrate]
;
_journal_coeditor_code           LR2045
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m175
_journal_paper_doi               10.1107/S1600536812001626
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C5 H14 N2) [Cd2 Cl6], H2 O'
_chemical_formula_moiety         'C5 H14 N2 2+, Cd2 Cl6 2-, H2 O'
_chemical_formula_sum            'C5 H16 Cd2 Cl6 N2 O'
_chemical_formula_weight         557.70
_chemical_name_systematic
;
Poly[piperazine-1,4-diium
[\m~4~-chlorido-\m~3~-chlorido-tri-\m~2~-chlorido-chloridodicadmate(II)]
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
_cell_angle_alpha                90.00
_cell_angle_beta                 120.5210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1907(3)
_cell_length_b                   6.8088(2)
_cell_length_c                   21.4590(5)
_cell_measurement_reflns_used    8164
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9631
_cell_measurement_theta_min      2.6704
_cell_volume                     1534.39(7)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22206
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.94
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.798
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.729
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0182
_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^)+(0.0198P)^2^+0.7665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0452
_reflns_number_gt                3449
_reflns_number_total             3688
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lr2045.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233564
_cod_database_fobs_code          2233564