#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/97/2009739.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009739
loop_
_publ_author_name
'Blachnik, R.'
'Lönnecke, P.'
_publ_section_title
;
 P₂Se₅
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              659
_journal_page_last               661
_journal_paper_doi               10.1107/S0108270193010534
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'P2 Se5'
_chemical_formula_weight         456.75
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90.
_cell_angle_beta                 114.150(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.9440(10)
_cell_length_b                   20.420(2)
_cell_length_c                   5.8360(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     755.10(19)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2385
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        -0.2
_diffrn_standards_interval_count '(I) 10000'
_diffrn_standards_interval_time  '(R) 200'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    24.33
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.017
_exptl_crystal_description       plate-like
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.2(2)
_refine_diff_density_min         -1.0(2)
_refine_ls_extinction_coef       2.12E-7(8)
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   2.42
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1506
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σI'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          1506
_reflns_number_total             2197
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sh1075.cif
_cod_data_source_block           sh1075_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s~I~' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/\s~I~'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        755.10(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009739
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 .2737(3) .33320(10) .3043(3)
P4 .2835(3) .45380(10) .7034(3)
Se2 .55840(10) .30816(4) .6571(2)
Se3 .57050(10) .39515(4) .93590(10)
Se5 -.00410(10) .39659(5) .66530(10)
Se6 -.00500(10) .30920(4) .3925(2)
Se7 .27330(10) .44310(4) .31780(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Se2 P1 Se6 104.88(9) yes
Se2 P1 Se7 102.02(7) yes
Se6 P1 Se7 101.33(9) yes
Se3 P4 Se5 108.45(9) yes
Se3 P4 Se7 102.20(9) yes
Se5 P4 Se7 100.92(7) yes
P1 Se2 Se3 103.09(6) yes
P4 Se3 Se2 102.13(5) yes
P4 Se5 Se6 102.35(6) yes
P1 Se6 Se5 102.80(6) yes
P1 Se7 Se4 97.63(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P1 Se2 2.254(2) yes
P1 Se6 2.250(2) yes
P1 Se7 2.245(2) yes
P4 Se3 2.243(2) yes
P4 Se5 2.245(2) yes
P4 Se7 2.234(2) yes
Se2 Se3 2.3870(10) yes
Se5 Se6 2.3900(10) yes
