Structure of 2,2,4,4,6-pentaphenyl-2,4,1,3,5-diphosphatriazine; a six-membered P~2~N~3~C ring
Chandrasekhar, V.; Chivers, T.; Parvez, M.; Acta Crystallographica Section C 49 (1993) 393–394; doi:10.1107/S0108270192009715

data_2002011
_publ_section_title
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 Structure of 2,2,4,4,6-pentaphenyl-2,4,1,3,5-diphosphatriazine; a
 six-membered P~2~N~3~C ring
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              393
_journal_page_last               394
_journal_paper_doi               10.1107/S0108270192009715
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C31 H25 N3 P2'
_chemical_formula_weight         501.51
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
;
Cromer & Waber (1974) and Stewart, Davidson & Simpson (1965)
;
_cell_angle_alpha                90.0
_cell_angle_beta                 116.340(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.760(2)
_cell_length_b                   10.832(2)
_cell_length_c                   16.611(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2541.3(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q (1.0-6.67\% min^-1^)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71093
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4011
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  1.045
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type
;
empirical (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.20
_refine_ls_goodness_of_fit_obs   1.77
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2159
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         <0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          2159
_reflns_number_total             3892
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1015.cif
_cod_data_source_block           br1015_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2002011