#------------------------------------------------------------------------------ #$Date: 2020-03-17 11:09:09 +0000 (Tue, 17 Mar 2020) $ #$Revision: 249437 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/51/2205159.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2205159 loop_ _publ_author_name 'Sun, Yu-Xi' 'Gao, Gen-Zhi' _publ_section_title ; Bis(4-bromo-2-formylphenolato-\k^2^O,O')copper(II) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m354 _journal_page_last m355 _journal_paper_doi 10.1107/S160053680500187X _journal_volume 61 _journal_year 2005 _chemical_formula_iupac '[Cu (C7 H4 Br1 O2)2]' _chemical_formula_moiety 'C14 H8 Br2 Cu O4' _chemical_formula_sum 'C14 H8 Br2 Cu O4' _chemical_formula_weight 463.56 _chemical_name_systematic ; Bis(4-bromo-2-formylphenolato-\k^2^O,O')copper(II) ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 95.305(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 16.2360(16) _cell_length_b 5.6055(6) _cell_length_c 8.0914(8) _cell_measurement_reflns_used 1600 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 23.46 _cell_measurement_theta_min 2.52 _cell_volume 733.25(13) _computing_cell_refinement SMART _computing_data_collection 'SMART (Bruker, 2002)' _computing_data_reduction 'SAINT (Bruker, 2002)' _computing_molecular_graphics 'SHELXTL (Bruker, 2002)' _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device_type 'Bruker APEX area-detector' _diffrn_measurement_method '\f and \w' _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 0.0885 _diffrn_reflns_av_sigmaI/netI 0.0731 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 7106 _diffrn_reflns_theta_full 27.49 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_min 1.26 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 6.949 _exptl_absorpt_correction_T_max 0.499 _exptl_absorpt_correction_T_min 0.427 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour blue _exptl_crystal_density_diffrn 2.100 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 446 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.875 _refine_diff_density_min -0.625 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.952 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 97 _refine_ls_number_reflns 1658 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.952 _refine_ls_R_factor_all 0.0898 _refine_ls_R_factor_gt 0.0604 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0777P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1383 _refine_ls_wR_factor_ref 0.1501 _reflns_number_gt 1064 _reflns_number_total 1658 _reflns_threshold_expression I>2\s(I) _cod_data_source_file su6158.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2205159 _cod_database_fobs_code 2205159 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy . . . . . . . . . loop_ _cod_entry_issue_id _cod_entry_issue_origin _cod_entry_issue_severity _cod_entry_issue_description _cod_entry_issue_author _cod_entry_issue_date 1 original retraction ; This file does not describe any real compound and was retracted by the authors. The previously deposited coordinates can be reviewed in older revisions of this file or in the COD Subversion repository, svn://www.crystallography.net/cod/retracted/. The precise reasons for the retraction and other circumstances are extensively discussed in the Acta Cryst. E editorial: William T. A. Harrison, Jim Simpson and Matthias Weil, Acta Cryst. E 66 (2010) e1--e2 http://journals.iucr.org/e/issues/2010/01/00/me0406/index.html http://journals.iucr.org/e/issues/2010/01/00/me0406/me0406.pdf doi:10.1107/S1600536809051757 (http://dx.doi.org/10.1107/S1600536809051757) ; 'Saulius Gra\