#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000212.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_4000212
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020640w
_journal_year                    2002
_chemical_formula_sum            'C7 H7 Cu I N O'
_chemical_formula_weight         311.58
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.121(4)
_cell_length_b                   8.376(4)
_cell_length_c                   26.321(10)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     908.5(10)
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            1896
_diffrn_reflns_theta_max         24.90
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    5.744
_exptl_absorpt_correction_T_max  0.5974
_exptl_absorpt_correction_T_min  0.2608
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+1.1732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                1467
_reflns_number_total             1564
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4000212
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I I 0.94126(13) 0.92103(5) 0.94850(2) 0.04767(18) Uani 1 1 d . . .
Cu Cu 1.4468(3) 0.72600(11) 0.96225(4) 0.0562(3) Uani 1 1 d . . .
N1 N 1.4106(19) 0.5514(7) 0.9082(3) 0.0509(15) Uani 1 1 d . . .
C1 C 1.511(2) 0.4010(9) 0.9167(3) 0.059(2) Uani 1 1 d . . .
H1 H 1.6083 0.3780 0.9477 0.071 Uiso 1 1 calc R . .
C2 C 1.478(2) 0.2816(9) 0.8827(3) 0.056(2) Uani 1 1 d . . .
H2 H 1.5570 0.1802 0.8901 0.067 Uiso 1 1 calc R . .
C3 C 1.326(2) 0.3109(9) 0.8364(3) 0.0494(19) Uani 1 1 d . . .
C4 C 1.226(3) 0.4655(9) 0.8268(3) 0.060(2) Uani 1 1 d . . .
H4 H 1.1290 0.4919 0.7960 0.072 Uiso 1 1 calc R . .
C5 C 1.272(2) 0.5791(9) 0.8636(4) 0.061(2) Uani 1 1 d . . .
H5 H 1.2010 0.6824 0.8569 0.073 Uiso 1 1 calc R . .
C6 C 1.263(3) 0.1837(10) 0.7975(3) 0.059(2) Uani 1 1 d . . .
C7 C 1.374(3) 0.0191(10) 0.8071(4) 0.069(3) Uani 1 1 d . . .
H71 H 1.3530 -0.0048 0.8427 0.083 Uiso 1 1 calc R . .
H72 H 1.5977 0.0090 0.7973 0.083 Uiso 1 1 calc R . .
H73 H 1.2447 -0.0541 0.7878 0.083 Uiso 1 1 calc R . .
O1 O 1.123(3) 0.2187(8) 0.7588(3) 0.105(4) Uani 1 1 d . . .
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
I 0.0421(3) 0.0450(3) 0.0559(3) 0.0106(2) -0.0006(2) 0.0025(2)
Cu 0.0646(6) 0.0448(5) 0.0592(6) -0.0036(4) -0.0052(5) -0.0006(5)
N1 0.061(4) 0.040(3) 0.051(4) 0.001(3) -0.001(3) 0.001(3)
C1 0.072(6) 0.052(4) 0.054(5) -0.003(3) -0.016(4) 0.011(5)
C2 0.066(6) 0.041(4) 0.061(5) 0.001(3) -0.010(4) 0.011(4)
C3 0.059(5) 0.040(4) 0.049(5) 0.003(3) 0.002(4) 0.000(4)
C4 0.097(7) 0.040(4) 0.043(5) 0.006(3) -0.008(5) 0.004(4)
C5 0.091(7) 0.035(4) 0.057(5) 0.009(4) -0.007(4) 0.007(5)
C6 0.079(7) 0.049(5) 0.048(5) -0.005(4) -0.005(5) -0.009(5)
C7 0.089(9) 0.045(4) 0.072(6) -0.009(4) -0.004(6) 0.001(5)
O1 0.178(10) 0.060(4) 0.078(5) -0.009(4) -0.057(6) 0.002(5)
