#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:34:52 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180511 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/80/7218036.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_7218036
loop_
_publ_author_name
'Vijaya Pandiyan, B.'
'Deepa, P.'
'Kolandaivel, P.'
_publ_section_title
;
 On the nature of non-covalent interactions in isomers of
 2,5-dichloro-1,4-benzoquinone dimers - ground- and excited-state
 properties.
;
_journal_issue                   37
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              19928
_journal_page_last               19940
_journal_paper_doi               10.1039/c4cp02484b
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C6 H2 Cl2 O2'
_chemical_formula_sum            'C6 H2 Cl2 O2'
_chemical_formula_weight         176.98
_chemical_name_common            '2,5-dichloro 1,4-benzoquinone'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '12-Oct-10 T00:48:47-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 92.604(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0187(3)
_cell_length_b                   5.3451(3)
_cell_length_c                   9.9651(4)
_cell_measurement_reflns_used    1243
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      50.14
_cell_measurement_theta_min      3.39
_cell_volume                     320.25(3)
_computing_cell_refinement       'SAINTPLUS (BRUKER-AXS)'
_computing_data_collection       'KAPPA APEX II (BRUKER-AXS)'
_computing_data_reduction        'SAINTPLUS (BRUKER-AXS)'
_computing_molecular_graphics    'XD2006 (Volkov et al, 2006)'
_computing_publication_material  'XD2006 (Volkov et al, 2006)'
_computing_structure_refinement  'XD2006 (Volkov et al, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            41047
_diffrn_reflns_theta_full        50.14
_diffrn_reflns_theta_max         50.13
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.8503
_exptl_absorpt_correction_T_min  0.8213
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Bruker AXS, 2008'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;

calc w2 = 1/[s²(Fo²)]

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0160
_reflns_number_gt                3014
_reflns_number_total             3380
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            c4cp02484b2.cif
_cod_data_source_block           XB
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7218036
#BEGIN Tags that were not found in dictionaries:
_atom_site_anharm_details
;

The atomic anharmonic pdf is approximated by a Gram-Charlier expansion

about the harmonic pdf, according to the expression :



P(u) = (1 + Cijk*Hijk/3! + Dijkl*Hijkl/4!)*P(0)



The coefficients Cijk and Dijkl are refined in the least squares procedure.

The reported coefficients Cijk are multiplied by 1000 and Dijkl by 10000.

;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
CL(1) C(1) Z CL(1) C(2) Y
O(1) C(2) Z O(1) C(3) Y
C(1) C(2) Z C(1) CL(1) Y
C(2) O(1) Z C(2) C(3) Y
C(3) H(3) Z C(3) C(2) Y
H(3) C(3) Z H(3) C(2) Y
loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
Cl(1) 6.86(3) 0 0.001(10) -0.005(9) -0.071(11) -0.215(16) 0.007(13) 0.060(13)
-0.001(9) -0.021(14) 0.095(8) -0.021(7) -0.006(7) -0.006(7) -0.019(8) 0.004(7)
0.010(7) 0.011(9) -0.017(10) -0.039(10) -0.003(10) 0.005(9) 0.019(9) 0.009(9)
-0.014(9) 0.022(8) 1.061(3) 1.02(3) 1.02(3) 1.02(3) 1.02(3) 1.02(3)
O(1) 6.27(4) 0 -0.042(8) -0.005(7) -0.036(8) 0.017(8) 0.000(8) -0.018(7)
-0.118(8) -0.004(8) 0.020(6) 0.018(6) 0.003(5) 0.021(6) -0.003(6) 0.007(6)
0.015(5) 0 0 0 0 0 0 0 0 0 0.988(2) 1.17(6) 1.17(6) 1.17(6) 1.17(6) 1.17(6)
C(1) 4.22(6) 0 0.047(13) -0.090(18) 0.039(18) 0.104(16) -0.014(11) 0.092(14)
-0.168(16) 0.008(11) 0.32(3) 0.006(14) -0.033(15) 0.20(2) -0.019(13) -0.013(12)
-0.050(13) 0 0 0 0 0 0 0 0 0 0.999(5) 0.84(3) 0.84(3) 0.84(3) 0.84(3) 0.84(3)
C(2) 3.87(7) 0 0.042(9) 0.007(11) 0.064(10) 0.159(12) -0.005(8) 0.027(9)
-0.162(11) -0.011(9) 0.23(2) 0.000(9) 0.004(10) 0.178(16) 0.004(9) -0.009(9)
0.007(9) 0 0 0 0 0 0 0 0 0 1.014(6) 1.03(3) 1.03(3) 1.03(3) 1.03(3) 1.03(3)
C(3) 3.72(7) 0 0.037(13) 0.042(19) -0.016(17) 0.134(15) -0.022(13) 0.049(13)
-0.143(15) 0.017(13) 0.26(3) -0.004(10) -0.042(13) 0.18(2) 0.033(14) 0.010(14)
-0.027(13) 0 0 0 0 0 0 0 0 0 1.028(6) 0.91(3) 0.91(3) 0.91(3) 0.91(3) 0.91(3)
H(3) 1.05(3) 0 0 0 0.213(16) 0.15(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.11934 1.149263 1.149263 1.149263 1.149263 1.149263
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
CL(1) 0.01292(2) 0.01769(3) 0.01348(2) 0.003126(13) 0.003601(14) -0.000623(13)
O(1) 0.01687(9) 0.01578(9) 0.01336(9) 0.00027(9) 0.00548(8) 0.00383(8)
C(1) 0.01110(5) 0.01217(6) 0.01045(6) 0.00040(4) 0.00203(4) -0.00004(5)
C(2) 0.01189(6) 0.01161(6) 0.01016(6) -0.00058(5) 0.00232(5) 0.00079(5)
C(3) 0.01337(6) 0.01249(6) 0.01100(6) 0.00149(5) 0.00242(5) 0.00138(5)
H(3) 0.052169 0.043709 0.044086 0.028863 0.021416 0.025851
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_U_iso_or_equiv
CL(1) 0.586310(8) 0.734566(10) 0.133343(5) 1 4 0.015
O(1) 0.84745(5) 0.29781(6) 0.22230(3) 1 4 0.015
C(1) 0.81183(3) 0.61614(4) 0.056444(18) 1 4 0.011
C(2) 0.91770(3) 0.38997(4) 0.120514(19) 1 4 0.011
C(3) 1.11091(3) 0.28151(4) 0.05530(2) 1 4 0.012
H(3) 1.18409 0.120799 0.106616 1 4 0.046
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'
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'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
CL(1) C(1) C(2) 116.053(14) 1_555 1_555 1_555 yes
CL(1) C(1) C(3) 122.185(15) 1_555 1_555 3_765 yes
C(2) C(1) C(3) 121.761(17) 1_555 1_555 3_765 yes
O(1) C(2) C(1) 121.60(2) 1_555 1_555 1_555 yes
O(1) C(2) C(3) 121.13(2) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 117.273(17) 1_555 1_555 1_555 yes
C(1) C(3) C(2) 120.965(18) 3_765 1_555 1_555 yes
C(1) C(3) H(3) 124.476(19) 3_765 1_555 1_555 yes
C(2) C(3) H(3) 114.534(18) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CL(1) C(1) 1.71020(19) 1_555 1_555 yes
O(1) C(2) 1.2204(3) 1_555 1_555 yes
C(1) C(2) 1.4960(3) 1_555 1_555 yes
C(1) C(3) 1.3426(3) 1_555 3_765 yes
C(2) C(3) 1.4762(3) 1_555 1_555 yes
C(3) H(3) 1.0830(2) 1_555 1_555 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
CL(1) C(1) C(2) O(1) -0.60(2) 1_555 1_555 1_555 1_555 yes
CL(1) C(1) C(2) C(3) 179.20(2) 1_555 1_555 1_555 1_555 yes
C(3) C(1) C(2) O(1) 179.79(3) 3_765 1_555 1_555 1_555 yes
C(3) C(1) C(2) C(3) -0.411(19) 3_765 1_555 1_555 1_555 yes
O(1) C(2) C(3) H(3) -1.55(2) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) H(3) 178.65(3) 1_555 1_555 1_555 1_555 yes
C(1) C(3) C(2) O(1) -179.79(3) 3_765 1_555 1_555 1_555 yes
C(1) C(3) C(2) C(1) 0.408(18) 3_765 1_555 1_555 1_555 yes
#BEGIN Loops that were not found in dictionaries:
loop_
_atom_site_anharm_gc_c_label
_atom_site_anharm_gc_c_111
_atom_site_anharm_gc_c_222
_atom_site_anharm_gc_c_333
_atom_site_anharm_gc_c_112
_atom_site_anharm_gc_c_122
_atom_site_anharm_gc_c_113
_atom_site_anharm_gc_c_133
_atom_site_anharm_gc_c_223
_atom_site_anharm_gc_c_233
_atom_site_anharm_gc_c_123
Cl(1) 0.00032(4) 0.00000 -0.000048(11) 0.00032(2) 0.00023(3) 0.000037(13)
0.00000 -0.00010(2) 0.00000 0.00000
#END Loops that were not found in dictionaries
