#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/50/77/1507766.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_1507766 loop_ _publ_author_name 'Adil, K' 'Le Bail, A' 'Dujardin, G' 'Maisonneuve, V' _publ_section_title ; A new 1D hybrid fluoroaluminate templated by an original tetramine ; _journal_name_full Polyhedron _journal_page_first 2493 _journal_page_last 2497 _journal_paper_doi 10.1016/j.poly.2006.12.041 _journal_volume 26 _journal_year 2007 _chemical_formula_sum 'C6 H20 Cl4 N4' _chemical_formula_weight 290.06 _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 101.53(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 11.651(3) _cell_length_b 8.159(2) _cell_length_c 6.8473(14) _cell_measurement_temperature 293(2) _cell_volume 637.8(3) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.499 _diffrn_measured_fraction_theta_max 0.499 _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0139 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 774 _diffrn_reflns_theta_full 27.37 _diffrn_reflns_theta_max 27.37 _diffrn_reflns_theta_min 3.04 _exptl_absorpt_coefficient_mu 0.901 _exptl_crystal_density_diffrn 1.510 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 304 _refine_diff_density_max 0.570 _refine_diff_density_min -0.525 _refine_diff_density_rms 0.095 _refine_ls_extinction_coef 0.000(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.100 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 39 _refine_ls_number_reflns 774 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.100 _refine_ls_R_factor_all 0.0587 _refine_ls_R_factor_gt 0.0475 _refine_ls_shift/su_max 1.173 _refine_ls_shift/su_mean 0.034 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0972P)^2^+0.2114P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1304 _refine_ls_wR_factor_ref 0.1398 _reflns_number_gt 643 _reflns_number_total 774 _reflns_threshold_expression >2sigma(I) _cod_data_source_file H4ten-Cl.cif _cod_data_source_block H4ten-Cl _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.0972P)^2^+0.2114P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0972P)^2^+0.2114P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'C 2/m' _cod_database_code 1507766 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z' '-x, -y, -z' '-x, y, -z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -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_calc_flag _atom_site_refinement_flags Cl1 Cl 0.38917(8) 0.0000 0.27901(14) 0.0483(4) Uani 1 d S Cl2 Cl 0.32647(7) 0.5000 -0.64399(12) 0.0423(3) Uani 1 d S N1 N 0.39868(18) 0.2458(3) -0.2851(3) 0.0441(6) Uani 1 d . H1A H 0.3925 0.3257 -0.3752 0.059(4) Uiso 1 calc R H1B H 0.3403 0.1748 -0.3211 0.059(4) Uiso 1 calc R H1C H 0.4668 0.1945 -0.2773 0.059(4) Uiso 1 calc R C1 C 0.5000 0.5825(4) 0.0000 0.0333(7) Uani 1 d S C2 C 0.39260(19) 0.3174(3) -0.0860(4) 0.0401(6) Uani 1 d . H2A H 0.3845 0.2294 0.0056 0.059(4) Uiso 1 calc R H2B H 0.3237 0.3866 -0.0996 0.059(4) Uiso 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 Cl1 0.0361(5) 0.0555(6) 0.0502(6) 0.000 0.0007(4) 0.000 Cl2 0.0396(5) 0.0481(6) 0.0390(5) 0.000 0.0072(3) 0.000 N1 0.0404(11) 0.0384(12) 0.0466(12) -0.0012(9) -0.0081(9) -0.0021(9) C1 0.0231(13) 0.0438(17) 0.0330(14) 0.000 0.0058(11) 0.000 C2 0.0254(10) 0.0446(14) 0.0480(13) 0.0023(11) 0.0019(9) -0.0032(9) 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 C1 C1 C2 122.69(15) 5_665 5_665 C1 C1 C2 122.69(15) 5_665 2_565 C2 C1 C2 114.6(3) 5_665 2_565 N1 C2 C1 112.28(17) . 5_665 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 N1 C2 1.498(3) . C1 C1 1.347(7) 5_665 C1 C2 1.511(3) 5_665 C1 C2 1.511(3) 2_565 C2 C1 1.511(3) 5_665