#------------------------------------------------------------------------------ #$Date: 2020-03-17 11:09:09 +0000 (Tue, 17 Mar 2020) $ #$Revision: 249437 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/46/2204639.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_2204639 loop_ _publ_author_name 'Zhang, Ping' _publ_section_title ;trans-Bis{1-[3-(cyclohexylamino)propyliminomethyl]-2-naphtholato}copper(II) dichloride dihydrate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1808 _journal_page_last m1810 _journal_paper_doi 10.1107/S1600536804028296 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac '[Cu (C20 H26 N2 O)2] Cl2, 2H2 O' _chemical_formula_moiety 'C40 H52 Cu N4 O2, 2Cl -, 2H2 O' _chemical_formula_sum 'C40 H56 Cl2 Cu N4 O4' _chemical_formula_weight 791.33 _chemical_name_systematic ; trans-Bis{1-[3-(cyclohexylamino)propyliminomethyl]-2-naphtholato}copper(II) dichloride dihydrate ; _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 92.578(5) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 11.224(3) _cell_length_b 7.432(2) _cell_length_c 23.673(6) _cell_measurement_reflns_used 1827 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 25.03 _cell_measurement_theta_min 1.92 _cell_volume 1972.7(9) _computing_cell_refinement SMART _computing_data_collection 'SMART (Bruker, 1998)' _computing_data_reduction 'SAINT (Bruker, 1998)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1997b)' _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997a)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997a)' _diffrn_ambient_temperature 273(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker SMART CCD area-detector' _diffrn_measurement_method \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 0.0314 _diffrn_reflns_av_sigmaI/netI 0.0408 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 11158 _diffrn_reflns_theta_full 26.50 _diffrn_reflns_theta_max 26.50 _diffrn_reflns_theta_min 1.72 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.734 _exptl_absorpt_correction_T_max 0.8979 _exptl_absorpt_correction_T_min 0.8552 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour blue _exptl_crystal_density_diffrn 1.332 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 838 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.491 _refine_diff_density_min -0.421 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 238 _refine_ls_number_reflns 4076 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all 0.0659 _refine_ls_R_factor_gt 0.0528 _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^)+(0.0818P)^2^+0.9065P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1408 _refine_ls_wR_factor_ref 0.1497 _reflns_number_gt 3269 _reflns_number_total 4076 _reflns_threshold_expression I>2\s(I) _cod_data_source_file ci6477.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2204639 _cod_database_fobs_code 2204639 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\