Hexakis(3,4-dichlorobenzylammonium) cyclohexaphosphate hexahydrate
Khedhiri, Lamia; Bel Haj Salah Raoudha; Belam, Wahid; Rzaigui, Mohamed; Acta Crystallographica Section E 63 (2007) o2269–o2271; doi:10.1107/S1600536807012597

data_2213630
_publ_section_title
;
 Hexakis(3,4-dichlorobenzylammonium) cyclohexaphosphate hexahydrate
;
_journal_coeditor_code           ZL2005
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2269
_journal_page_last               o2271
_journal_paper_doi               10.1107/S1600536807012597
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '6C7 H8 Cl2 N + , O18 P6 6- , 6H2 O'
_chemical_formula_moiety         '6C7 H8 Cl2 N + , O18 P6 6- , 6H2 O'
_chemical_formula_sum            'C42 H60 Cl12 N6 O24 P6'
_chemical_formula_weight         1644.18
_chemical_name_systematic
;
Hexakis(3,4-dichlorobenzylammonium) cyclohexaphosphate hexahydrate
;
_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
_cell_angle_beta                 111.230(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.384(3)
_cell_length_b                   11.788(5)
_cell_length_c                   15.447(3)
_cell_measurement_reflns_used    8608
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.06
_cell_volume                     3290.1(17)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8608
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.73
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.661
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         7921
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0619P)^2^+1.4475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                5615
_reflns_number_total             7921
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2005.cif
_cod_data_source_block           I
_cod_original_cell_volume        3290.1(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213630
_cod_database_fobs_code          2213630