Hexakis(<i>p</i>-anisidinium) <i>cyclo</i>-Hexaphosphate Tétrahydrate
Ould Abdellahi, Mohamed; Ben Amor, Fatma; Driss, Ahmed; Jouini, Tahar; Acta Crystallographica Section C 54 (1998) 813–816; doi:10.1107/S0108270197011888

data_2007321
_publ_section_title
;
 Hexakis(<i>p</i>-anisidinium) <i>cyclo</i>-Hexaphosphate
 T\'etrahydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              813
_journal_page_last               816
_journal_paper_doi               10.1107/S0108270197011888
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '6C7 H10 O 1+, P6 O18 6-, 4H2 O'
_chemical_formula_moiety         'C42 H68 N6 O28 P6'
_chemical_formula_structural     (1,4-CH3OC6H4NH3)6P6O18.4H2O
_chemical_formula_sum            'C42 H68 N6 O28 P6'
_chemical_formula_weight         1290.84
_chemical_name_systematic
;
 Hexa(p-Anisidinium) Cyclohexaphosphate T\'etrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.27(2)
_cell_angle_beta                 116.30(3)
_cell_angle_gamma                92.66(2)
_cell_formula_units_Z            1
_cell_length_a                   9.686(3)
_cell_length_b                   17.868(4)
_cell_length_c                   9.636(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     1492.8(9)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Macicek & Yordanov, , 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4561
_diffrn_reflns_theta_max         59.97
_diffrn_reflns_theta_min         4.96
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.455
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parall\'elipip\`ede
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.606
_refine_ls_extinction_coef       0.0006(4)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_obs          .048
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0853P)^2^+0.7948P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.141
_refine_ls_wR_factor_obs         .132
_reflns_number_observed          3687
_reflns_number_total             4401
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            du1176.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0853P)^2^+0.7948P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0853P)^2^+0.7948P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1492.8(8)
_cod_database_code               2007321