#------------------------------------------------------------------------------ #$Date: 2019-11-28 16:33:24 +0200 (Thu, 28 Nov 2019) $ #$Revision: 244111 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/55/7125588.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_7125588 loop_ _publ_author_name 'Zurawski, Alexander' 'Mai, Marit' 'Baumann, Dominik' 'Feldmann, Claus' 'M\"uller-Buschbaum, Klaus' _publ_section_title ; Homoleptic imidazolate frameworks [Sr(1-x)Eu(x)(Im)2]--hybrid materials with efficient and tuneable luminescence. ; _journal_issue 1 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 496 _journal_page_last 498 _journal_paper_doi 10.1039/c0cc02093a _journal_volume 47 _journal_year 2011 _chemical_formula_moiety 'Sr (C3N2H3)2' _chemical_formula_sum 'C6 H6 N4 Sr' _chemical_formula_weight 221.760 _chemical_name_common Strontium-di-imidazolate _chemical_name_systematic ; Strontium-di-imidazolate ; _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_method 'TOPAS ACADEMIC 4.1 + PLATON' _cell_angle_alpha 90 _cell_angle_beta 89.96(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.4371(8) _cell_length_b 10.4565(9) _cell_length_c 7.2353(6) _cell_measurement_temperature 297(2) _cell_volume 713.97(10) _computing_publication_material 'TOPAS ACADEMIC 4.1' _computing_structure_refinement 'TOPAS ACADEMIC 4.1' _computing_structure_solution none _diffrn_ambient_temperature 297 _diffrn_measurement_device_type 'STOE STADI P' _diffrn_radiation_monochromator Ge-111 _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a~1~' _diffrn_radiation_wavelength 0.70930 _exptl_absorpt_coefficient_mu 7.7733 _exptl_absorpt_correction_type cylinder _exptl_absorpt_process_details ; TOPAS: capillary_diameter_mm 0.18 capillary_u_cm_inv !absc 51 '(in 1_on_cm) capillary_parallel_beam ; _exptl_crystal_density_diffrn 2.0630 _pd_calc_method 'Rietveld Refinement' _pd_char_colour yellow _pd_char_particle_morphology platelet _pd_meas_number_of_points 4199 _pd_proc_info_excluded_regions ; ? ; _pd_proc_ls_prof_R_factor 0.01935 _pd_proc_ls_prof_wR_factor 0.02449 _pd_proc_number_of_points 4199 _refine_ls_goodness_of_fit_all 1.190 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_constraints 4 _refine_ls_number_parameters 76 _refine_ls_number_restraints 6 _refine_ls_R_Fsqd_factor 0.01040 _refine_ls_shift/su_max 0.00 _refine_ls_shift/su_mean 0.00 _reflns_d_resolution_high 7.0058 _reflns_d_resolution_low 0.9211 _reflns_limit_h_max 10 _reflns_limit_h_min 0 _reflns_limit_k_max 11 _reflns_limit_k_min 0 _reflns_limit_l_max 7 _reflns_limit_l_min 0 _reflns_number_total 482 _cod_data_source_file c0cc02093a.txt _cod_data_source_block Template_SrIm_2.cif _cod_original_sg_symbol_H-M 'C 2/c' _cod_original_formula_sum 'C6 H6 N4 Sr ' _cod_database_code 7125588 _pd_proc_ls_prof_r_expected 0.02059 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,1/2-z 3 -x,-y,-z 4 x,-y,1/2+z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,1/2-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Sr Sr Uiso 0.50000 0.0945(5) 0.25000 1.000 0.0148(22) N1 N Uiso 0.36422 0.08277 -0.08266 1.000 0.028(6) N2 N Uiso 0.18780 0.22560 -0.14762 1.000 0.028(6) C1 C Uiso 0.32652 0.19741 -0.15708 1.000 0.028(6) C2 C Uiso 0.13068 0.12029 -0.05936 1.000 0.028(6) C3 C Uiso 0.23587 0.03351 -0.01923 1.000 0.028(6) H1 H Uiso 0.39357 0.25396 -0.21206 1.000 0.0127 H2 H Uiso 0.03326 0.10935 -0.03049 1.000 0.0127 H3 H Uiso 0.22321 -0.04676 0.04163 1.000 0.0127 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Sr Sr -1.5307 3.2498 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 '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 N1 Sr N1 174.85 . 2_655 yes N1 Sr N1 77.61 . 3_655 yes N1 Sr N1 98.60 . 4_555 yes N1 Sr N2 58.58 . 7_555 yes N1 Sr N2 125.74 . 8_555 yes N1 Sr N1 98.60 2_655 3_655 yes N1 Sr N1 77.61 2_655 4_555 yes N1 Sr N2 125.74 2_655 7_555 yes N1 Sr N2 58.58 2_655 8_555 yes N1 Sr N1 87.11 3_655 4_555 yes N1 Sr N2 134.97 3_655 7_555 yes N1 Sr N2 107.90 3_655 8_555 yes N1 Sr N2 107.90 4_555 7_555 yes N1 Sr N2 134.97 4_555 8_555 yes N2 Sr N2 91.21 7_555 8_555 yes Sr N1 C1 115.60 . . yes Sr N1 C3 97.73 . . yes Sr N1 Sr 102.39 . 3_655 yes C1 N1 C3 103.21 . . yes Sr N1 C1 125.58 3_655 . yes Sr N1 C3 108.84 3_655 . yes C1 N2 C2 103.20 . . yes Sr N2 C1 141.43 7_555 . yes Sr N2 C2 115.32 7_555 . yes N1 C1 N2 115.33 . . yes N2 C2 C3 109.98 . . yes N1 C3 C2 108.28 . . yes N1 C1 H1 123.00 . . no N2 C1 H1 122.00 . . no N2 C2 H2 125.00 . . no C3 C2 H2 125.00 . . no N1 C3 H3 126.00 . . no C2 C3 H3 126.00 . . no 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 Sr N1 2.7303 . yes Sr N1 2.7303 2_655 yes Sr N1 2.5577 3_655 yes Sr N1 2.5577 4_555 yes Sr N2 2.6889 7_555 yes Sr N2 2.6889 8_555 yes N1 C1 1.3615 . yes N1 C3 1.3936 . yes N2 C1 1.3436 . yes N2 C2 1.3822 . yes C2 C3 1.3761 . no C1 H1 0.9500 . no C2 H2 0.9500 . no C3 H3 0.9600 . no