#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000410.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_2000410
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  2262
_journal_page_last  2264
_publ_section_title
;
Bis(5-chloro-2-hydroxy-1,3-xylyl)-18-crown-4
;
loop_
_publ_author_name
 'Ferguson, George'
 'Ruhl, Barbara L.'
 'McKervey, M. Anthony'
 'Browne, Christine. M.'
_chemical_name_systematic
;
Bis(5-chloro-2-hydroxy-1,3-xylyl)-18-crown-4
;
_chemical_name_common  ?
_chemical_formula_moiety  'C20 H22 Cl2 O6 '
_chemical_formula_sum  'C20 H22 Cl2 O6 '
_chemical_formula_structural  ?
_chemical_formula_analytical  ?
_chemical_formula_weight  429.29
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P c a b'
loop_
_symmetry_equiv_pos_as_xyz
 x,y,z
 -x,-y,-z
 1/2-x,y,1/2+z
 1/2+x,-y,1/2-z
 1/2+x,1/2-y,z
 1/2-x,1/2+y,-z
 -x,1/2-y,1/2+z
 x,1/2+y,1/2-z
_cell_length_a  6.5779(15)
_cell_length_b  15.5650(13)
_cell_length_c  19.217(2)
_cell_angle_alpha  90.0
_cell_angle_beta  90.0
_cell_angle_gamma  90.0
_cell_volume  1967.6(5)
_cell_formula_units_Z  4
_cell_measurement_reflns_used  25
_cell_measurement_theta_min  20.00
_cell_measurement_theta_max  25.00
_cell_measurement_temperature  293
_exptl_crystal_description  plate
_exptl_crystal_colour  colourless
_exptl_crystal_size_max  0.15
_exptl_crystal_size_mid  0.30
_exptl_crystal_size_min  0.33
_exptl_crystal_size_rad  ?
_exptl_crystal_density_diffrn  1.449
_exptl_crystal_density_meas  ?
_exptl_crystal_density_method  ?
_exptl_crystal_F_000  897.41
_exptl_absorpt_coefficient_mu  0.36
_exptl_absorpt_correction_type  none
_diffrn_ambient_temperature  293
_diffrn_radiation_type  'Molybdenum K\a'
_diffrn_radiation_wavelength  0.70930
_diffrn_radiation_source  'xray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device  'Nonius CAD-4 '
_diffrn_measurement_method  '\q/2\q scan b/P/b '
_diffrn_reflns_number  2149
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI  ?
_diffrn_reflns_theta_min  2.00
_diffrn_reflns_theta_max  26.94
_diffrn_reflns_limit_h_min  0
_diffrn_reflns_limit_h_max  8
_diffrn_reflns_limit_k_min  0
_diffrn_reflns_limit_k_max  19
_diffrn_reflns_limit_l_min  0
_diffrn_reflns_limit_l_max  24
_diffrn_reflns_reduction_process  ?
_diffrn_standards_number  3
_diffrn_standards_interval_time  120
_diffrn_standards_decay_%  +-1.0
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
 0 0 10
 0 12 0
 4 0 0
_reflns_number_total  2149
_reflns_number_observed  1171
_reflns_observed_criterion  'Inet > 3.0\s(Inet)'
_refine_ls_structure_factor_coef  F
_refine_ls_matrix_type  Full
_refine_ls_R_factor_all  ?
_refine_ls_R_factor_obs  0.0427
_refine_ls_wR_factor_all  ?
_refine_ls_wr_factor_obs  0.0373
_refine_ls_goodness_of_fit_all  ?
_refine_ls_goodness_of_fit_obs  1.09
_refine_ls_restrained_S_all  ?
_refine_ls_restrained_S_obs  ?
_refine_ls_number_reflns  1171
_refine_ls_number_parameters  127
_refine_ls_number_restraints  ?
_refine_ls_number_constraints  ?
_refine_ls_hydrogen_treatment  ?
_refine_ls_weighting_scheme  '1/[\s^2^(F)+0.0008F^2^]'
_refine_ls_shift/esd_max  0.03
_refine_ls_shift/esd_mean  ?
_refine_diff_density_max  0.21
_refine_diff_density_min  -0.20
_refine_ls_extinction_method  ?
_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 ? 0.002 0.002 'International Tables Vol. IV Table 2.2B'
 H ? 0.000 0.000 'International Tables Vol. IV Table 2.2B'
 Cl ? 0.132 0.159 'International Tables Vol. IV Table 2.2B'
 O ? 0.008 0.006 'International Tables Vol. IV Table 2.2B'
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_type_symbol
 Cl 0.13443(15) 0.32911(6) 0.73618(5) 0.08153 Uani ? . Cl
 O(1) 0.5434(3) 0.59813(12) 0.57668(11) 0.05939 Uani ? . O
 O(2) 0.1820(3) 0.68462(11) 0.58317(10) 0.05267 Uani ? . O
 O(3) 0.7299(3) 0.34843(12) 0.56061(10) 0.05411 Uani ? . O
 C(1) 0.4422(4) 0.53708(18) 0.61435(14) 0.04351 Uani ? . C
 C(2) 0.2652(5) 0.55617(18) 0.65125(14) 0.04499 Uani ? . C
 C(3) 0.1703(4) 0.49178(19) 0.68887(14) 0.04665 Uani ? . C
 C(4) 0.2549(5) 0.41090(17) 0.68970(14) 0.04668 Uani ? . C
 C(5) 0.4297(5) 0.39144(17) 0.65346(14) 0.04491 Uani ? . C
 C(6) 0.5262(4) 0.45472(17) 0.61502(14) 0.04125 Uani ? . C
 C(7) 0.1804(5) 0.64641(19) 0.65119(15) 0.05630 Uani ? . C
 C(8) 0.7160(5) 0.43719(17) 0.57396(16) 0.05037 Uani ? . C
 C(9) 0.0337(5) 0.64844(19) 0.53708(16) 0.05237 Uani ? . C
 C(10) 0.9233(5) 0.32167(19) 0.53472(16) 0.05715 Uani ? . C
 H(O1) 0.445 0.653 0.569 0.0600 Uiso ? . H
 H(3) 0.024 0.513 0.722 0.0600 Uiso ? . H
 H(5) 0.492 0.329 0.652 0.0600 Uiso ? . H
 H(71) 0.023 0.645 0.676 0.0600 Uiso ? . H
 H(72) 0.264 0.691 0.685 0.0600 Uiso ? . H
 H(81) 0.711 0.479 0.531 0.0600 Uiso ? . H
 H(82) 0.844 0.468 0.600 0.0600 Uiso ? . H
 H(91) 0.027 0.583 0.537 0.0600 Uiso ? . H
 H(92) -0.109 0.662 0.559 0.0600 Uiso ? . H
 H(101) 0.916 0.253 0.542 0.0600 Uiso ? . H
 H(102) 1.045 0.342 0.566 0.0600 Uiso ? . H