#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002005.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_2002005
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1993
_journal_volume 49
_journal_page_first 381
_journal_page_last 383
_publ_section_title
; ?
;
loop_
_publ_author_name
'Wang, J.-C.'
'Sun, C.-H.'
'Yang, G.-Z.'
'Fronczek, F.F.'
'Watkins, S.F.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C19 H14 Cl1 Fe1 N1 O7'
_chemical_formula_weight 459.63
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_cell_length_a 7.9590(10)
_cell_length_b 11.488(4)
_cell_length_c 11.559(2)
_cell_angle_alpha 91.58(2)
_cell_angle_beta 101.690(10)
_cell_angle_gamma 91.62(2)
_cell_volume 1033.3(4)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 10
_cell_measurement_theta_max 12
_cell_measurement_temperature 298
_exptl_crystal_description 'Irregular fragment'
_exptl_crystal_colour 'Dark red'
_exptl_crystal_size_max 0.58
_exptl_crystal_size_mid 0.50
_exptl_crystal_size_min 0.30
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.477
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.90
_exptl_absorpt_correction_type 'empirical'
_exptl_absorpt_correction_T_min 0.925
_exptl_absorpt_correction_T_max 1.00
_diffrn_radiation_type 'MoK\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method '\w-2\q'
_diffrn_reflns_number 4730
_diffrn_reflns_av_R_equivalents ?
_diffrn_reflns_theta_max 55
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_limit_l_max 14
_diffrn_standards_number
;
3 (300, 030, 005)
;
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time '166.67 (10000s)'
_diffrn_standards_decay_% <4
_reflns_number_total 4730
_reflns_number_observed 2872
_reflns_observed_criterion I>=3\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.049
_refine_ls_wR_factor_obs 0.056
_refine_ls_goodness_of_fit_obs 2.649
_refine_ls_number_reflns 2872
_refine_ls_number_parameters 310
_refine_ls_hydrogen_treatment ?
_refine_ls_weighting_scheme '4F~o~/[\s^2^(I)+(0.002F~o~^2^)^2^]'
_refine_ls_shift/esd_max 0.06
_refine_diff_density_max 0.306
_refine_diff_density_min -0.260
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source 'IntTabIV'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe .34200(6) .2353(5) .07667(4)
Cl .2806(2) -.10790(10)
  -.48650(10)
O01 .7111(4) .2204(4) .0792(3)
O02 .3960(5) .3028(4) .3243(3)
O03 .2201(5) .0006(3) .1210(3)
O51 -.2944(3) .3494(3) -.1775(2)
O52 -.2117(3) .3724(2) -.3476(2)
O61 .2668(4) .5078(3) -.3314(3)
O62 .0288(3) .5709(2) -.2944(2)
N .2353(3) .2341(2) -.1017(2)
C1 .2911(4) .3602(3) -.1152(3)
C01 .5671(5) .2248(4) .0735(3)
C2 .2828(4) .3947(3) .0115(3)
C02 .3793(5) .2745(4) .2265(4)
C3 .1337(4) .3351(3) .0335(3)
C03 .2672(5) .0909(4) .1029(3)
C4 .0598(3) .2656(3) -.0806(3)
C5 -.0009(3) .3465(3) -.1806(3)
C6 .1379(4) .4055(3) -.2002(3)
C11 .2444(4) .1515(3) -.1958(3)
C12 .1001(6) .0868(4) -.2531(4)
C13 .1142(6) .0058(5) -.3416(5)
C14 .2667(5) -.0077(3) -.3725(3)
C15 .4098(6) .0513(4) -.3126(4)
C16 .3977(6) .1304(4) -.2244(4)
C22 .192(2) .0490(10)
-.1920(10)
C23 .196(2) -.0330(10)
 -.2830(10)
C25 .325(2) .111(2) -.3820(10)
C26 .316(2) .1890(10)
-.2960(10)
C51 -.1844(4) .3568(3) -.2339(3)
C52 -.3867(5) .3891(4) -.4069(3)
C61 .1520(4) .4988(3) -.2818(3)
C62 .0252(6) .6592(4) -.3790(4)
H1 .399(5) .369(3) -.138(3)
H2 .330(5) .467(3) .048(3)
H3 .062(5) .356(3) .082(3)
H4 -.011(5) .200(3) -.073(3)
H12 -.002 .087 -.253
H13 .032 -.036 -.370
H15 .505 .051 -.313
H16 .478 .166 -.193
H22 .144 .027 -.127
H23 .149 -.110 -.283
H25 .369 .133 -.449
H26 .355 .268 -.300
H521 -.375 .418 -.471
H522 -.457 .307 -.389
H523 -.457 .446 -.359
H621 -.084 .721 -.390
H622 .074 .637 -.445
H623 .107 .717 -.340