A salt of a protonated (amino)spirocyclic cyclotriphosphazene
Chandrasekaran, A.; Acta Crystallographica Section C 50 (1994) 1692–1694; doi:10.1107/S0108270194003859

data_2010129
_publ_section_title
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 A salt of a protonated (amino)spirocyclic cyclotriphosphazene
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1692
_journal_page_last               1694
_journal_paper_doi               10.1107/S0108270194003859
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '2C11 H33 N9 P3,Pt1 Cl4'
_chemical_formula_sum            'C22 H66 Cl4 N18 P6 Pt'
_chemical_formula_weight         1105.6
_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_type_scat_source
'SHELX76 (Sheldrick, 1976) and IntTabIV for Pt'
_cell_angle_alpha                90.
_cell_angle_beta                 99.660(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.5240(10)
_cell_length_b                   16.607(2)
_cell_length_c                   16.2090(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290
_cell_measurement_theta_max      15.99
_cell_measurement_theta_min      9.08
_cell_volume                     2262.0(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4448
_diffrn_reflns_theta_max         24.97
_diffrn_standards_decay_%        <3.91
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.62
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   'refdelf (Ugozzoli, 1987)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      1.628
_exptl_crystal_density_method    'the flotation method'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.860
_refine_diff_density_min         -2.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.578
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     340
_refine_ls_number_reflns         2715
_refine_ls_R_factor_obs          0.0380
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0483
_reflns_number_observed          2715
_reflns_number_total             3970
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            ab1134.cif
_cod_data_source_block           ab1134_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' 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^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2262
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C22 H66 Cl4 N18 P6 Pt1'
_cod_database_code               2010129