#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/43/1504352.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1504352
loop_
_publ_author_name
'Si, Z.'
'Li, J.'
'Li, B.'
'Hong, Z.'
'Liu, S.'
'Li, W.'
_publ_section_title
;
 Electroluminescence from Singlet Excited-State of the Exciplex between
 (2,3-Dicarbonitrilopyrazino[2,3-f][1,10]phenanthroline)Re(CO)3Cl and CBP
;
_journal_issue                   10
_journal_name_full               'Journal of Physical Chemistry C'
_journal_page_first              3920
_journal_paper_doi               10.1021/jp075621u
_journal_volume                  112
_journal_year                    2008
_chemical_formula_moiety         'C19 H6 Cl N6 O3 Re'
_chemical_formula_sum            'C19 H6 Cl N6 O3 Re'
_chemical_formula_weight         587.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8410(6)
_cell_length_b                   14.0813(8)
_cell_length_c                   14.0276(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1943.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11367
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    6.423
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1112
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0261P)²+0.2562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                1832
_reflns_number_total             2423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp075621u-file002.cif
_cod_data_source_block           aa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'INTEGRATION' changed to
'integration' 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 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               1504352
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2582(4) 0.3455(3) 0.3356(3) 0.0580(11) Uani 1 1 d .
C2 C 0.0787(6) 0.2500 0.2282(5) 0.0546(14) Uani 1 2 d S
C3 C -0.1444(4) 0.3015(2) 0.4484(2) 0.0397(8) Uani 1 1 d .
C4 C -0.0469(4) 0.4386(3) 0.3904(3) 0.0504(10) Uani 1 1 d .
H4 H 0.0215 0.4689 0.3563 0.060 Uiso 1 1 calc R
C5 C -0.1502(4) 0.4931(3) 0.4289(3) 0.0544(10) Uani 1 1 d .
H5 H -0.1512 0.5584 0.4194 0.065 Uiso 1 1 calc R
C6 C -0.2505(4) 0.4508(3) 0.4809(3) 0.0520(10) Uani 1 1 d .
H6 H -0.3191 0.4870 0.5084 0.062 Uiso 1 1 calc R
C7 C -0.2482(4) 0.3521(2) 0.4921(2) 0.0420(8) Uani 1 1 d .
C8 C -0.3484(4) 0.2995(3) 0.5466(2) 0.0447(9) Uani 1 1 d .
C9 C -0.5205(4) 0.2992(3) 0.6543(2) 0.0569(11) Uani 1 1 d .
C10 C -0.6093(4) 0.3524(4) 0.7168(3) 0.0709(13) Uani 1 1 d .
N1 N -0.0409(3) 0.34407(19) 0.40011(19) 0.0403(7) Uani 1 1 d .
N2 N -0.4383(3) 0.3500(2) 0.5994(2) 0.0529(8) Uani 1 1 d .
N3 N -0.6756(5) 0.3913(3) 0.7691(3) 0.0990(15) Uani 1 1 d .
O1 O 0.3373(3) 0.4040(2) 0.3216(3) 0.0841(10) Uani 1 1 d .
O2 O 0.0554(5) 0.2500 0.1474(3) 0.0745(13) Uani 1 2 d S
Cl1 Cl 0.17257(16) 0.2500 0.53370(11) 0.0602(4) Uani 1 2 d S
Re1 Re 0.12397(2) 0.2500 0.359064(14) 0.04520(8) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 Re1 178.9(4) . .
O2 C2 Re1 177.8(5) . .
N1 C3 C7 122.9(3) . .
N1 C3 C3 116.13(18) . 8_565
C7 C3 C3 120.9(2) . 8_565
N1 C4 C5 122.9(4) . .
N1 C4 H4 118.5 . .
C5 C4 H4 118.5 . .
C6 C5 C4 119.9(3) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 118.8(4) . .
C5 C6 H6 120.6 . .
C7 C6 H6 120.6 . .
C3 C7 C6 118.2(3) . .
C3 C7 C8 118.0(3) . .
C6 C7 C8 123.8(3) . .
N2 C8 C8 121.7(2) . 8_565
N2 C8 C7 117.6(3) . .
C8 C8 C7 120.7(2) 8_565 .
N2 C9 C9 122.6(2) . 8_565
N2 C9 C10 116.2(4) . .
C9 C9 C10 121.2(3) 8_565 .
N3 C10 C9 176.6(6) . .
C4 N1 C3 117.1(3) . .
C4 N1 Re1 127.7(3) . .
C3 N1 Re1 114.9(2) . .
C9 N2 C8 115.6(3) . .
C2 Re1 C1 89.77(18) . .
C2 Re1 C1 89.77(18) . 8_565
C1 Re1 C1 89.3(2) . 8_565
C2 Re1 N1 94.67(15) . 8_565
C1 Re1 N1 171.78(13) . 8_565
C1 Re1 N1 97.62(14) 8_565 8_565
C2 Re1 N1 94.67(15) . .
C1 Re1 N1 97.62(14) . .
C1 Re1 N1 171.78(13) 8_565 .
N1 Re1 N1 75.15(15) 8_565 .
C2 Re1 Cl1 177.40(17) . .
C1 Re1 Cl1 92.08(13) . .
C1 Re1 Cl1 92.08(13) 8_565 .
N1 Re1 Cl1 83.28(8) 8_565 .
N1 Re1 Cl1 83.28(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.151(5) .
C1 Re1 1.913(5) .
C2 O2 1.157(6) .
C2 Re1 1.889(7) .
C3 N1 1.362(4) .
C3 C7 1.389(5) .
C3 C3 1.449(6) 8_565
C4 N1 1.339(4) .
C4 C5 1.384(5) .
C4 H4 0.9300 .
C5 C6 1.363(5) .
C5 H5 0.9300 .
C6 C7 1.399(5) .
C6 H6 0.9300 .
C7 C8 1.451(5) .
C8 N2 1.356(4) .
C8 C8 1.393(7) 8_565
C9 N2 1.326(5) .
C9 C9 1.387(8) 8_565
C9 C10 1.447(6) .
C10 N3 1.124(5) .
N1 Re1 2.172(3) .
Cl1 Re1 2.4959(15) .
Re1 C1 1.913(5) 8_565
Re1 N1 2.172(3) 8_565
