#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:15:34 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180419 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/88/7208890.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_7208890
loop_
_publ_author_name
'Molčanov, Krešimir'
'Kojić-Prodić, Biserka'
'Babić, Darko'
'Stare, Jernej'
_publ_section_title
;
 Face-to-face stacking of dianionic quinoid rings in crystals of alkali
 salts of 2,5-dihydroxyquinone in view of π-system polarization
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              135
_journal_paper_doi               10.1039/c2ce26119g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C6 H2 Cs2 O4'
_chemical_formula_sum            'C6 H2 Cs2 O4'
_chemical_formula_weight         403.89
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_audit_creation_date             2010-05-13T13:25:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2553(11)
_cell_length_b                   12.8490(16)
_cell_length_c                   3.8880(4)
_cell_measurement_reflns_used    1042
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.9936
_cell_measurement_theta_min      6.3675
_cell_volume                     412.41(9)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1318
_diffrn_reflns_theta_full        76.18
_diffrn_reflns_theta_max         76.18
_diffrn_reflns_theta_min         6.37
_exptl_absorpt_coefficient_mu    68.746
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.13266
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'orange brown'
_exptl_crystal_density_diffrn    3.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.168
_refine_diff_density_min         -1.912
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1252P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                253
_reflns_number_total             274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26119g.txt
_cod_data_source_block           cs2dhq-1
_cod_database_code               7208890
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -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_calc_flag
_atom_site_refinement_flags
O1 O 0.1755(19) 0 0.5 0.031(3) Uani 1 d S
C2 C 0.4137(12) 0.1000(7) 0.5 0.0257(19) Uani 1 d S
C1 C 0.3233(17) 0 0.5 0.025(2) Uani 1 d S
O2 O 0.331(3) 0.1820(16) 0.5 0.035(4) Uani 0.5 d SP
Cs1 Cs 0 0.15737(5) 0 0.0329(6) Uani 1 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.027(7) 0.032(6) 0.035(8) 0 0 0
C2 0.025(5) 0.025(4) 0.027(5) 0 0 0.002(3)
C1 0.016(6) 0.030(5) 0.027(6) 0 0 0
O2 0.046(12) 0.026(7) 0.032(9) 0 0 -0.004(9)
Cs1 0.0396(9) 0.0287(8) 0.0303(8) 0 0 0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.746 7.905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.049 0.032 '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
O2 C2 C2 122.8(11) . 11_655
O2 C2 C1 117.1(13) . .
C2 C2 C1 120.1(6) 11_655 .
O1 C1 C2 120.1(6) . .
O1 C1 C2 120.1(6) . 3_556
C2 C1 C2 119.7(12) . 3_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.22(2) .
C2 O2 1.25(2) .
C2 C2 1.43(2) 11_655
C2 C1 1.486(11) .
C1 C2 1.486(11) 3_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 C2 C1 O1 0 . .
C2 C2 C1 O1 180 11_655 .
O2 C2 C1 C2 180 . 3_556
C2 C2 C1 C2 0 11_655 3_556
