#------------------------------------------------------------------------------ #$Date: 2011-06-21 23:57:37 +0300 (Tue, 21 Jun 2011) $ #$Revision: 21239 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/7052608.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_7052608 loop_ _publ_author_name 'Pospisil, Jiri' 'Jess, Inke' 'N\"ather, Christian' 'Necas, Marek' 'Taborsky, Petr' _publ_section_title ; Luminescence properties of “double-stranded staircase” copper(i) halide coordination polymers with N-containing ligands ; _journal_issue 4 _journal_name_full 'New Journal of Chemistry' _journal_page_first 861 _journal_volume 35 _journal_year 2011 _chemical_formula_sum 'C2 H2 Br Cu N' _chemical_formula_weight 183.50 _chemical_name_systematic ; ? ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 107.693(9) _cell_angle_beta 99.426(8) _cell_angle_gamma 94.527(8) _cell_formula_units_Z 2 _cell_length_a 3.9006(4) _cell_length_b 6.9280(7) _cell_length_c 7.7307(8) _cell_measurement_reflns_used 897 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 27.3518 _cell_measurement_theta_min 3.1202 _cell_volume 194.49(4) _computing_cell_refinement 'CrysAlis RED (Oxford Diffraction Ltd, 2009)' _computing_data_collection 'CrysAlis CCD (Oxford Diffraction Ltd, 2009)' _computing_data_reduction 'CrysAlis RED (Oxford Diffraction Ltd, 2009)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 120(2) _diffrn_detector_area_resol_mean 8.4353 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Xcalibur, Sapphire2, large Be window' _diffrn_measurement_method '\w scan' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0230 _diffrn_reflns_av_sigmaI/netI 0.0281 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 1064 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 3.12 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 15.655 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.25926 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlis RED (Oxford Diffraction Ltd, 2009)' _exptl_crystal_density_diffrn 3.133 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 170 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _refine_diff_density_max 1.262 _refine_diff_density_min -1.147 _refine_diff_density_rms 0.255 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.204 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 46 _refine_ls_number_reflns 681 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.204 _refine_ls_R_factor_all 0.0370 _refine_ls_R_factor_gt 0.0342 _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^)+(0.0749P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1123 _refine_ls_wR_factor_ref 0.1132 _reflns_number_gt 616 _reflns_number_total 681 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file c0nj00809e.txt _[local]_cod_data_source_block tab1 _[local]_cod_cif_authors_sg_H-M P-1 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius ; _cod_original_cell_volume 194.49(3) _cod_database_code 7052608 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 Br1 Br 0.77913(14) 0.83901(10) 0.65087(8) 0.0175(3) Uani 1 1 d . . . Cu1 Cu 0.30204(19) 1.05443(13) 0.63630(11) 0.0205(3) Uani 1 1 d . . . N1 N 0.4248(12) 1.3188(8) 0.8503(7) 0.0151(12) Uani 1 1 d . . . C1 C 0.3151(16) 1.4935(10) 0.8371(9) 0.0173(14) Uani 1 1 d . . . H1 H 0.1848 1.4946 0.7223 0.021 Uiso 1 1 calc R . . C2 C 0.6133(15) 1.3295(10) 1.0147(9) 0.0180(14) Uani 1 1 d . . . H2 H 0.7009 1.2101 1.0294 0.022 Uiso 1 1 calc R . . 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 Br1 0.0136(4) 0.0227(5) 0.0194(5) 0.0113(3) 0.0030(3) 0.0038(3) Cu1 0.0207(5) 0.0197(5) 0.0181(5) 0.0036(4) 0.0008(4) 0.0018(4) N1 0.015(3) 0.015(3) 0.014(3) 0.005(2) 0.002(2) 0.000(2) C1 0.018(3) 0.022(4) 0.015(3) 0.013(3) 0.002(3) 0.001(3) C2 0.019(3) 0.019(4) 0.019(3) 0.010(3) 0.002(3) 0.004(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cu1 Br1 Cu1 103.87(4) 1_655 . ? Cu1 Br1 Cu1 67.44(3) 1_655 2_676 ? Cu1 Br1 Cu1 67.15(3) . 2_676 ? N1 Cu1 Br1 112.89(15) . 1_455 ? N1 Cu1 Br1 109.71(15) . . ? Br1 Cu1 Br1 103.87(4) 1_455 . ? N1 Cu1 Br1 105.13(17) . 2_676 ? Br1 Cu1 Br1 112.56(3) 1_455 2_676 ? Br1 Cu1 Br1 112.85(3) . 2_676 ? N1 Cu1 Cu1 122.70(16) . 2_676 ? Br1 Cu1 Cu1 124.38(5) 1_455 2_676 ? Br1 Cu1 Cu1 57.12(3) . 2_676 ? Br1 Cu1 Cu1 55.73(3) 2_676 2_676 ? N1 Cu1 Cu1 125.73(15) . 2_576 ? Br1 Cu1 Cu1 57.24(3) 1_455 2_576 ? Br1 Cu1 Cu1 124.55(5) . 2_576 ? Br1 Cu1 Cu1 55.32(3) 2_676 2_576 ? Cu1 Cu1 Cu1 89.43(5) 2_676 2_576 ? C2 N1 C1 116.0(5) . . ? C2 N1 Cu1 122.2(5) . . ? C1 N1 Cu1 121.8(4) . . ? N1 C1 C2 121.6(6) . 2_687 ? N1 C2 C1 122.4(6) . 2_687 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Br1 Cu1 2.4692(10) 1_655 ? Br1 Cu1 2.4850(10) . ? Br1 Cu1 2.5252(11) 2_676 ? Cu1 N1 2.020(5) . ? Cu1 Br1 2.4692(10) 1_455 ? Cu1 Br1 2.5252(11) 2_676 ? Cu1 Cu1 2.7710(16) 2_676 ? Cu1 Cu1 2.7729(15) 2_576 ? N1 C2 1.338(8) . ? N1 C1 1.342(9) . ? C1 C2 1.372(9) 2_687 ? C2 C1 1.372(9) 2_687 ?