Strukturuntersuchungen einer anorganisch-organischen Spiroverbindung aus Cyclotriphosphazen und 9,10-Diaminophenanthren
Diefenbach, U.; Allcock, H. R.; Visscher, K. B.; Acta Crystallographica Section C 51 (1995) 1215–1218; doi:10.1107/S0108270194013636

data_2003603
_publ_section_title
;
 Strukturuntersuchungen einer anorganisch-organischen Spiroverbindung
 aus Cyclotriphosphazen und 9,10-Diaminophenanthren
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1215
_journal_page_last               1218
_journal_paper_doi               10.1107/S0108270194013636
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
' Synthese in unserem Labor, Kristalle aus THF/n-Hexan'
_chemical_formula_moiety         'C22 H26 Cl4 N5 O2 P3'
_chemical_formula_sum            'C22 H26 Cl4 N5 O2 P3'
_chemical_formula_weight         627.2
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_type_scat_source
' Cromer & Mann (1968); Stewart, Davidson & Simpson (1965)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.279(6)
_cell_length_b                   16.864(6)
_cell_length_c                   10.424(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      1
_cell_volume                     2685.9(16)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.103
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4769
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        keine
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_type   keine
_exptl_crystal_colour            goldgelb
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      1.525
_exptl_crystal_density_method    '293 K'
_exptl_crystal_description       kubisch
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.71
_refine_ls_extinction_coef       2.3(2)
_refine_ls_extinction_method     isotrop
_refine_ls_goodness_of_fit_obs   1.9
_refine_ls_hydrogen_treatment    'refxyz [H(1)-H(6)]; noref [H(151)-H(182)]'
_refine_ls_number_parameters     185
_refine_ls_number_reflns         1865
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         '0.05 > S/E'
_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         0.041
_reflns_number_observed          1225
_reflns_number_total             2437
_reflns_observed_criterion       Fo>4\s(Fo)
_cod_data_source_file            se1074.cif
_cod_data_source_block           se1074a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 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_database_code               2003603