#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/29/2002934.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_2002934
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  55
_journal_year     1999
_journal_page_first     530
_journal_page_last     542
_publ_section_title
;
Packing similarities of 3 isosteric molecules: 5,6-dichlorophthalic anhydride,
5,6-dibromophthalic  anhydride, and 5,6-dichlorobenzfurazan-1-oxide including
three polymorphs of  5,6-dichlorobenzfurazan-1-oxide
;
_chemical_name_systematic
;
 5,6-dichlorobenzfurazan-1-oxide
;
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'C6 H2 Cl2 N2 O2'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_weight     205.00
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     7.0679(6)
_cell_length_b     11.7502(9)
_cell_length_c     9.0114(7)
_cell_angle_alpha     90.00
_cell_angle_beta     98.5630(10)
_cell_angle_gamma     90.00
_cell_volume     740.05(10)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3250
_cell_measurement_theta_min     2
_cell_measurement_theta_max     25
_cell_measurement_temperature     173(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.5
_exptl_crystal_size_mid     0.35
_exptl_crystal_size_min     0.3
_exptl_crystal_density_diffrn     1.840
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     408
_exptl_absorpt_coefficient_mu     0.827
_exptl_absorpt_correction_type     'SADABS (Sheldrick,1996)'
_exptl_absorpt_correction_T_min     0.63
_exptl_absorpt_correction_T_max     0.81
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device     SMART
_diffrn_measurement_method     '\w'
_diffrn_reflns_number     3699
_diffrn_reflns_av_R_equivalents     0.016
_diffrn_reflns_av_sigmaI/netI     0.019
_diffrn_reflns_theta_min     2.87
_diffrn_reflns_theta_max     25.0
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     10
_diffrn_standards_number
;
the first 150 reflections collected were re-collected at the
 end of the data collection
;
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     360
_diffrn_standards_decay_%     '<1'
_reflns_number_total     1305
_reflns_number_observed     1145
_reflns_observed_criterion     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.043
_refine_ls_R_factor_obs     0.038
_refine_ls_wR_factor_all     0.110
_refine_ls_wR_factor_obs     0.106
_refine_ls_goodness_of_fit_all     1.044
_refine_ls_goodness_of_fit_obs     1.093
_refine_ls_restrained_S_all     1.038
_refine_ls_restrained_S_obs     1.082
_refine_ls_number_reflns     1305
_refine_ls_number_parameters     218
_refine_ls_number_restraints     113
_refine_ls_hydrogen_treatment     'idealized positions'
_refine_ls_weighting_scheme
            'calc w=1/[\s^2^(Fo^2^)+(0.065P)^2^+0.91P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/esd_max     0.03
_refine_ls_shift/esd_mean     0.005
_refine_diff_density_max     0.47
_refine_diff_density_min     -0.50
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_group
    _atom_site_type_symbol
    C1 0.1896(3) 0.4137(4) -0.2518(6) 0.0242(12) Uani d PDU 0.622(4) 1 C
    C2 0.0951(3) 0.3091(3) -0.2555(6) 0.0250(11) Uani d PDU 0.622(4) 1 C
    C3 0.0561(5) 0.2584(5) -0.1212(7) 0.0273(10) Uani d PDU 0.622(4) 1 C
    H3 -0.0080 0.1873 -0.1213 0.033 Uiso calc P 0.62 1 H
    C4 0.1142(6) 0.3157(6) 0.0075(7) 0.0242(8) Uani d PDU 0.622(4) 1 C
    C5 0.2121(6) 0.4240(6) 0.0108(7) 0.0211(8) Uani d PDU 0.622(4) 1 C
    C6 0.2510(5) 0.4745(5) -0.1173(7) 0.0243(10) Uani d PDU 0.622(4) 1 C
    H6 0.3150 0.5456 -0.1165 0.029 Uiso calc P 0.62 1 H
    N1 0.2067(4) 0.4407(4) -0.3937(6) 0.0343(11) Uani d PDU 0.622(4) 1 N
    N2 0.0517(4) 0.2686(4) -0.3948(6) 0.0363(11) Uani d PDU 0.622(4) 1 N
    O1 0.2753(4) 0.5204(3) -0.4562(4) 0.0460(10) Uani d PD 0.622(4) 1 O
    O2 0.1195(3) 0.3488(3) -0.4852(4) 0.0401(10) Uani d PD 0.622(4) 1 O
    Cl4 0.0718(7) 0.2592(5) 0.1750(5) 0.0368(7) Uani d PDU 0.622(4) 1 Cl
    Cl5 0.2816(7) 0.4910(5) 0.1826(4) 0.0241(5) Uani d PDU 0.622(4) 1 Cl
    C21 0.1242(4) 0.3440(5) -0.2617(7) 0.0247(13) Uani d PDU 0.378(4) 2 C
    C22 0.2116(4) 0.4509(4) -0.2462(7) 0.0237(14) Uani d PDU 0.378(4) 2 C
    C23 0.2549(7) 0.5019(6) -0.1032(9) 0.0233(12) Uani d PDU 0.378(4) 2 C
    H23 0.3144 0.5744 -0.0904 0.028 Uiso calc P 0.38 2 H
    C24 0.2079(9) 0.4425(8) 0.0144(8) 0.0206(9) Uani d PDU 0.378(4) 2 C
    C25 0.1173(9) 0.3319(8) -0.0021(8) 0.0240(9) Uani d PDU 0.378(4) 2 C
    C26 0.0744(7) 0.2812(6) -0.1388(8) 0.0274(12) Uani d PDU 0.378(4) 2 C
    H26 0.0150 0.2086 -0.1511 0.033 Uiso calc P 0.38 2 H
    N21 0.1008(5) 0.3173(4) -0.4078(6) 0.0338(14) Uani d PDU 0.378(4) 2 N
    N22 0.2445(6) 0.4931(4) -0.3775(7) 0.0340(14) Uani d PDU 0.378(4) 2 N
    O21 0.0338(6) 0.2363(4) -0.4847(5) 0.0381(15) Uani d PD 0.378(4) 2 O
    O22 0.1769(5) 0.4117(4) -0.4822(5) 0.036(2) Uani d PD 0.378(4) 2 O
    Cl24 0.2563(12) 0.4991(10) 0.1915(7) 0.039(2) Uani d PDU 0.378(4) 2 Cl
    Cl25 0.0625(13) 0.2623(9) 0.1566(6) 0.0410(14) Uani d PDU 0.378(4) 2 Cl
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
    C1 0.026(2) 0.021(4) 0.026(2) 0.004(2) 0.0047(13) 0.000(2)
    C2 0.023(2) 0.022(3) 0.029(2) 0.002(2) 0.0009(14) -0.004(2)
    C3 0.025(2) 0.017(2) 0.038(2) -0.0017(15) -0.0023(14) 0.001(2)
    C4 0.0236(13) 0.019(2) 0.029(2) 0.0025(12) 0.0003(11) 0.0056(13)
    C5 0.0213(13) 0.015(2) 0.0262(14) 0.0065(12) 0.0021(11) -0.0033(13)
    C6 0.0264(14) 0.010(3) 0.038(2) 0.0042(14) 0.0080(13) -0.001(2)
    N1 0.033(2) 0.039(3) 0.030(2) -0.003(2) 0.002(2) -0.002(3)
    N2 0.030(2) 0.046(3) 0.033(2) -0.001(2) 0.000(2) -0.008(3)
    O1 0.060(2) 0.049(2) 0.032(2) -0.013(2) 0.016(2) 0.009(2)
    O2 0.039(2) 0.052(3) 0.028(2) -0.007(2) 0.003(2) -0.010(2)
    Cl4 0.0363(13) 0.0388(12) 0.0335(10) -0.0063(10) -0.0012(9) 0.0149(9)
    Cl5 0.0185(9) 0.0266(10) 0.0271(8) 0.0043(7) 0.0034(6) -0.0104(6)
    C21 0.023(2) 0.022(3) 0.028(2) 0.002(2) 0.001(2) -0.003(2)
    C22 0.026(2) 0.019(4) 0.026(2) 0.004(2) 0.0050(15) 0.001(2)
    C23 0.026(2) 0.008(3) 0.037(2) 0.006(2) 0.0087(14) -0.002(2)
    C24 0.0207(14) 0.014(2) 0.0262(15) 0.0070(13) 0.0024(12) -0.0034(14)
    C25 0.0237(14) 0.019(2) 0.028(2) 0.0033(14) 0.0003(13) 0.0059(15)
    C26 0.025(2) 0.016(3) 0.038(2) -0.002(2) -0.002(2) 0.001(2)
    N21 0.024(3) 0.044(4) 0.031(2) -0.002(2) 0.000(2) -0.006(3)
    N22 0.033(2) 0.039(4) 0.030(2) -0.003(2) 0.004(2) -0.002(4)
    O21 0.048(3) 0.035(3) 0.031(3) -0.009(2) 0.004(3) -0.012(2)
    O22 0.029(3) 0.054(4) 0.025(3) -0.011(3) 0.000(2) 0.000(3)
    Cl24 0.033(3) 0.043(2) 0.041(2) 0.006(2) 0.0042(15) -0.0134(14)
    Cl25 0.037(2) 0.045(2) 0.039(2) -0.006(2) -0.002(2) 0.019(2)
_cod_database_code 2002934