Bis(4-chlorobenzylammonium) tetrakis(2,6-diethylanilinium) cyclohexaphosphate tetrahydrate
Amri, Olfa; Abid, Sonia; Rzaigui, Mohamed; Acta Crystallographica Section E 65 (2009) o654–; doi:10.1107/S1600536809006655

data_2221084
_publ_section_title
;
 Bis(4-chlorobenzylammonium) tetrakis(2,6-diethylanilinium)
 cyclohexaphosphate tetrahydrate
;
_journal_coeditor_code           HB2918
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o654
_journal_paper_doi               10.1107/S1600536809006655
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '2C7 H9 Cl N +, 4C10 H16 N +, P6 O18 6-, 4H2 O'
_chemical_formula_moiety
'2(C7 H9 Cl N +), 4(C10 H16 N +), O18 P6 6-, 4(H2 O)'
_chemical_formula_sum            'C54 H90 Cl2 N6 O22 P6'
_chemical_formula_weight         1432.04
_chemical_name_systematic
;
Bis(4-chlorobenzylammonium) tetrakis(2,6-diethylanilinium) cyclohexaphosphate
tetrahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 99.60(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.437(2)
_cell_length_b                   14.178(2)
_cell_length_c                   16.034(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     7046.5(15)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_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, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            11637
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.443
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0697P)^2^+2.2936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                5321
_reflns_number_total             8452
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2918.cif
_cod_data_source_block           I
_cod_original_cell_volume        7046.5(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221084
_cod_database_fobs_code          2221084