1,1-Dichloro-3,3,5,5-tetraphenyl-1λ^4^,2,6,3λ^5^,5λ^5^-selenadiazadiphosphorin
Bolte, M.; Acta Crystallographica Section C 51 (1995) 1209–1211; doi:10.1107/S0108270194008334

data_2003600
_publ_section_title
1,1-Dichloro-3,3,5,5-tetraphenyl-1\l^4^,2,6,3\l^5^,5\l^5^-selenadiazadiphosphorin
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1209
_journal_page_last               1211
_journal_paper_doi               10.1107/S0108270194008334
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        dimethylformamide/chloroform
_chemical_formula_moiety         'C25 H22 Cl2 N2 P2 Se,2(C H Cl3)'
_chemical_formula_sum            'C27 H24 Cl8 N2 P2 Se'
_chemical_formula_weight         800.98
_chemical_name_systematic
;
1,1-Dichloro-3,3,5,5-tetraphenyl-1\l^4^,2,6,3\l^5^,5\l^5^-selena-
diazadiphosphorin
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.785(5)
_cell_length_b                   15.709(6)
_cell_length_c                   20.884(8)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     3474(2)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Stoe four circle'
_diffrn_measurement_method       '\w/2\q scans, profile fitting (Clegg, 1981)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_sigmaI/netI    0.1355
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8144
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  0.41
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   'empirical, using \y-scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         .903
_refine_diff_density_min         -.695
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.278
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_restrained_S_obs      1.278
_refine_ls_R_factor_all          0.1800
_refine_ls_R_factor_obs          0.1048
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)+(0.1460P)^2^] where P=(F'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2991
_refine_ls_wR_factor_obs         0.2524
_reflns_number_observed          2845
_reflns_number_total             6084
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            se1064.cif
_cod_data_source_block           setay
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1460P)^2^] where P=(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^(Fo^2^)+(0.1460P)^2^] where P=(F'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3474.5(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003600