Poly[ethylenediammonium [tris[μ~3~-hydrogenphosphato(2{-})]dicadmium] monohydrate]
Assani, Abderrazzak; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 66 (2010) m1354–m1355; doi:10.1107/S1600536810038729

data_2227439
_publ_section_title
;
 Poly[ethylenediammonium [tris[\m~3~-hydrogenphosphato(2{-})]dicadmium]
 monohydrate]
;
_journal_coeditor_code           FK2024
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1354
_journal_page_last               m1355
_journal_paper_doi               10.1107/S1600536810038729
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C2 H10 N2) [Cd2 (H P O4)3], H2 O'
_chemical_formula_moiety         'C2 H10 N2 2+, Cd2 H3 O12 P3 2-, H2 O'
_chemical_formula_sum            'C2 H15 Cd2 N2 O13 P3'
_chemical_formula_weight         592.87
_chemical_name_systematic
;
Poly[ethylenediammonium [tris[\m~3~-hydrogenphosphato(2-)]dicadmium(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                 90.2740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.82030(10)
_cell_length_b                   9.5731(2)
_cell_length_c                   21.9302(4)
_cell_measurement_reflns_used    21519
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.02
_cell_measurement_theta_min      1.86
_cell_volume                     1431.84(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia,1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 APEXII'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21519
_diffrn_reflns_theta_full        31.02
_diffrn_reflns_theta_max         31.02
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    3.376
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.739
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0220
_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^)+(0.0195P)^2^+1.2601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                4010
_reflns_number_total             4546
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fk2024.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227439
_cod_database_fobs_code          2227439