Bis(1,6-hexanediaminium) cyclotetraphosphate dihydrate
Soumhi, El Hassane; Saadoune, Ismael; Nahouane, Rachid; Driss, Ahmed; Acta Crystallographica Section E 61 (2005) o2847–o2849; doi:10.1107/S1600536805024542

data_2206791
_publ_section_title
;
 Bis(1,6-hexanediaminium) cyclotetraphosphate dihydrate
;
_journal_coeditor_code           SJ6127
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2847
_journal_page_last               o2849
_journal_paper_doi               10.1107/S1600536805024542
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         '2C6 H18 N2 2+ , O12 P4 4- , 2H2 O'
_chemical_formula_sum            'C12 H40 N4 O14 P4'
_chemical_formula_weight         588.36
_chemical_name_common            'C12 H36 N4 O12 P4 , 2H2O'
_chemical_name_systematic
;
Bis(1,6-hexanediaminium) cyclotetraphosphate dihydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.90(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.676(3)
_cell_length_b                   19.118(6)
_cell_length_c                   13.882(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    546(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2554.4(13)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
'ATOMS for Windows (Dowty, 1995) and ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5890
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         5566
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0485P)^2^+2.0372P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                4554
_reflns_number_total             5566
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6127.cif
_cod_data_source_block           I
_cod_original_cell_volume        2554.2(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206791
_cod_database_fobs_code          2206791