Structure of a phosphazene–aniline compound
Abboud, K. A.; Villanueva, L. A.; Boncella, J. M.; Acta Crystallographica Section C 49 (1993) 1848–1850; doi:10.1107/S0108270193002343

data_2001327
_publ_section_title
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 Structure of a phosphazene--aniline compound
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1848
_journal_page_last               1850
_journal_paper_doi               10.1107/S0108270193002343
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C15 H21 N2 P'
_chemical_formula_weight         260.31
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
; Cromer & Mann (1968) for non-H atoms and Stewart,
Davidson & Simpson (1965) for H atoms
;
_cell_angle_alpha                110.190(10)
_cell_angle_beta                 92.610(10)
_cell_angle_gamma                106.840(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2760(10)
_cell_length_b                   8.8190(10)
_cell_length_c                   12.045(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     779.3(2)
_diffrn_measurement_device       'Siemens P3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0112
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3854
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 96
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.16
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            'Light brown'
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       Needles
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.28
_refine_ls_goodness_of_fit_obs   2.13
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     238
_refine_ls_number_reflns         1842
_refine_ls_R_factor_obs          0.0546
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0658
_reflns_number_observed          1842
_reflns_number_total             3590
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            st1047.cif
_cod_data_source_block           st1047_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) + 0.0004F]^2^' 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) +
0.0004F]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2001327