#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/52/2005237.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_2005237 loop_ _publ_author_name 'Chen, X.' 'Long, G.' 'Willett, R. D.' 'Hawks, T.' 'Molnar, S.' 'Brewer, K.' _publ_section_title ; Three Metal (1,4,8,11-Tetraazacyclotetradecane) Halide Salts ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1924 _journal_page_last 1928 _journal_paper_doi 10.1107/S0108270195016829 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac '[Cu Br2 (C10 H24 N4)]' _chemical_formula_sum 'C10 H24 Br2 Cu N4' _chemical_formula_weight 419.7 _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_type_scat_source 'SHELXTL-Plus (Sheldrick, 1991)' _cell_angle_alpha 90 _cell_angle_beta 110.60(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.101(2) _cell_length_b 12.521(3) _cell_length_c 8.877(2) _cell_measurement_reflns_used 32 _cell_measurement_temperature 295 _cell_measurement_theta_max 15 _cell_measurement_theta_min 3 _cell_volume 738.8(4) _diffrn_measurement_device 'Syntex P2~1~ upgraded to Siemens P4' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.041 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 2905 _diffrn_reflns_theta_max 30 _diffrn_standards_decay_% random _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 6.87 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_correction_T_min 0.674 _exptl_absorpt_correction_type '\y scan (XEMP SHELXTL-Plus; Sheldrick, 1991)' _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.886 _exptl_crystal_description chunk _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.98 _refine_diff_density_min -0.73 _refine_ls_extinction_coef '\c = 0.0009(2)' _refine_ls_extinction_method 'F* = F[1+0.002\cF^2^/sin(2\q)]^-1/4^' _refine_ls_goodness_of_fit_obs 1.13 _refine_ls_hydrogen_treatment 'refU with a riding model' _refine_ls_number_parameters 92 _refine_ls_number_reflns 1369 _refine_ls_R_factor_obs 0.057 _refine_ls_shift/esd_max 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F)+0.0004]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.053 _reflns_number_observed 1369 _reflns_number_total 2102 _reflns_observed_criterion F>3\s(F) _cod_data_source_file cr1206.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0004]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F)+0.0004]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 738.8 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2005237 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,1/2+z -x,-y,-z -x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Br(1) -0.2273(1) .4733(1) .2193(1) .036(1) Cu(1) 0 .5 0 .026(1) N(4) .2682(7) .4714(4) .1735(6) .028(2) N(1) .0416(7) .6525(4) .0802(6) .027(2) C(7) -.0261(8) .7379(5) -.0412(8) .032(2) C(3) .3137(9) .5629(5) .2858(8) .033(2) C(2) .2540(8) .6629(5) .1845(7) .030(2) C(6) -0.249(1) .7260(5) -0.1445(9) .036(3) C(5) .297(1) .3676(5) .2607(8) .034(2) H(4) .3624 .4642 .1187 .08 H(1) -0.0474 .6643 .1388 .08 H(7A) -0.0062 .8057 .0128 .08 H(7B) .0524 .735 -0.1098 .08 H(3A) .2381 .5574 .3563 .08 H(3B) .4549 .5646 .3485 .08 H(2A) .3365 .6708 .1197 .08 H(2B) .2705 .7242 .253 .08 H(6A) -0.290(2) .791(2) -0.206(5) .08 H(6B) -0.323(1) .721(5) -.073(1) .08 H(5A) .436(2) .359(2) .325(5) .08 H(5B) .221(7) .368(2) .332(5) .08 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N(4) Cu(1) N(1) . . 85.2(2) yes N(1) Cu(1) Br(1) . . 85.40(10) yes N(4) Cu(1) Br(1) . . 93.70(10) yes N(1) Cu(1) N(4) . 3_565 94.8(2) yes N(1) Cu(1) N(1) . 3_565 180.00(10) yes Cu(1) N(4) C(3) . . 107.5(3) yes C(3) N(4) C(5) . . 111.7(5) yes Cu(1) N(1) C(2) . . 107.2(4) yes N(1) C(7) C(6) . . 111.7(5) yes N(1) C(2) C(3) . . 108.2(5) yes N(4) C(5) C(6) . 3_565 111.4(5) yes N(4) Cu(1) N(4) . 3_565 180.00(10) yes N(4) Cu(1) N(1) . 3_565 94.8(2) yes N(4) Cu(1) N(1) 3_565 3_565 85.2(2) yes Cu(1) N(4) C(5) . . 118.1(4) yes Cu(1) N(1) C(7) . . 117.3(4) yes C(7) N(1) C(2) . . 113.2(5) yes N(4) C(3) C(2) . . 107.0(5) yes C(7) C(6) C(5) . 3_565 114.8(6) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu(1) N(4) . 2.016(4) yes Cu(1) N(4) 3_565 2.016(4) yes Cu(1) Br(1) . 2.952(2) yes N(4) C(3) . 1.478(8) yes N(1) C(7) . 1.474(8) yes C(7) C(6) . 1.531(8) yes C(6) C(5) 3_565 1.519(9) yes Cu(1) N(1) . 2.023(5) yes Cu(1) N(1) 3_565 2.023(5) yes N(4) C(5) . 1.490(8) yes N(1) C(2) . 1.472(7) yes C(3) C(2) . 1.512(9) yes C(5) C(6) 3_565 1.519(9) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139055085