#------------------------------------------------------------------------------ #$Date: 2014-07-23 12:49:31 +0300 (Wed, 23 Jul 2014) $ #$Revision: 120677 $ #$URL: file:///home/coder/svn-repositories/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_year 2002 _chemical_formula_sum 'C7 H7 Cu I N O' _chemical_formula_weight 311.58 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' 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' _cell_length_a 4.121(4) _cell_length_b 8.376(4) _cell_length_c 26.321(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 908.5(10) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.278 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 584 _exptl_absorpt_coefficient_mu 5.744 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.2608 _exptl_absorpt_correction_T_max 0.5974 _exptl_absorpt_process_details ? _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 1896 _diffrn_reflns_av_R_equivalents 0.0416 _diffrn_reflns_av_sigmaI/netI 0.0238 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 3.10 _diffrn_reflns_theta_max 24.90 _reflns_number_total 1564 _reflns_number_gt 1467 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+1.1732P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00 _refine_ls_number_reflns 1564 _refine_ls_number_parameters 100 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0395 _refine_ls_R_factor_gt 0.0362 _refine_ls_wR_factor_ref 0.0926 _refine_ls_wR_factor_gt 0.0902 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_restrained_S_all 1.064 _refine_ls_shift/su_max 0.012 _refine_ls_shift/su_mean 0.001 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) _cod_database_code 4000212 _journal_paper_doi 10.1021/cm020640w