1,1'-{[1,1'-(Pyridinium-2,6-diyl)diethylidyne]diimino}diguanidinium pentachloridocadmate(II) monohydrate
Xu, Rui-jun; Acta Crystallographica Section E 65 (2009) m951–; doi:10.1107/S1600536809027196

data_2222660
_publ_section_title
;
 1,1'-{[1,1'-(Pyridinium-2,6-diyl)diethylidyne]diimino}diguanidinium
 pentachloridocadmate(II) monohydrate
;
_journal_coeditor_code           DN2466
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m951
_journal_paper_doi               10.1107/S1600536809027196
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C11 H20 N9) [Cd Cl5], H2 O'
_chemical_formula_moiety         'C11 H20 N9 3+, Cd Cl5 3-, H2 O '
_chemical_formula_sum            'C11 H22 Cd Cl5 N9 O'
_chemical_formula_weight         586.03
_chemical_name_systematic
;
1,1'-{[1,1'-(Pyridinium-2,6-diyl)diethylidyne]diimino}diguanidinium
pentachloridocadmate(II) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.638(2)
_cell_length_b                   13.700(3)
_cell_length_c                   14.839(3)
_cell_measurement_reflns_used    19919
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.545
_cell_measurement_theta_min      3.125
_cell_volume                     2162.4(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury2 (2\\times 2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22228
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.650
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+1.3165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                4155
_reflns_number_total             4947
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2466.cif
_cod_data_source_block           I
_cod_original_cell_volume        2162.3(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222660
_cod_database_fobs_code          2222660