(<i>m</i>-CH~3~C~6~H~4~NH~3~)~6~P~6~O~18~
Marouni, Houda; Rzaigui, Mohamed; Bagieu-Beucher, Muriel; Acta Crystallographica Section C 56 (2000) 356–357; doi:10.1107/S0108270199015280

data_2010720
_publ_section_title
;
 (<i>m</i>-CH~3~C~6~H~4~NH~3~)~6~P~6~O~18~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              356
_journal_page_last               357
_journal_paper_doi               10.1107/S0108270199015280
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         '6C7 H10 N + ,O18 P6 6-'
_chemical_formula_sum            'C42 H60 N6 O18 P6'
_chemical_formula_weight         1122.81
_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                112.72(3)
_cell_angle_beta                 91.29(3)
_cell_angle_gamma                89.68(3)
_cell_formula_units_Z            1
_cell_length_a                   14.622(3)
_cell_length_b                   10.656(4)
_cell_length_c                   9.216(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      10.0
_cell_volume                     1324.2(9)
_computing_cell_refinement       'CAD4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_collection       'CAD4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1997)'
_computing_molecular_graphics    'Molview (Cense, 1990)'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement  'TEXSAN for Windows'
_computing_structure_solution
;
SIR92 (Altomare et al., 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .01890
_diffrn_reflns_av_sigmaI/netI    .032
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9286
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        -4.17
_diffrn_standards_interval_count 400
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .278
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             588.00
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .29
_exptl_crystal_size_min          .16
_refine_diff_density_max         .33
_refine_diff_density_min         -.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.280
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .0347
_refine_ls_R_factor_gt           .0350
_refine_ls_shift/su_max          .0400
_refine_ls_shift/su_mean         .0063
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00123|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .0500
_refine_ls_wR_factor_ref         .0500
_reflns_number_gt                3185
_reflns_number_total             4643
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            gs1058.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
;
_cod_original_cell_volume        1324.2(8)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C42 H60 N6 O18 P6 '
_cod_database_code               2010720