data_2003613 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1084 _journal_page_last 1087 _publ_section_title ; trans-Dichlorobis(1-ethyltetrazole-N^4^)copper(II) ; _chemical_formula_moiety 'C6 H12 Cl2 Cu N8' _chemical_formula_sum 'C6 H12 Cl2 Cu N8' _chemical_formula_structural 'Cu (N4 C H C2 H5)2 Cl2' _chemical_formula_analytical 'C6 H12 Cl2 Cu N8' _chemical_formula_weight 330.68 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' _symmetry_space_group_name_H-M 'P 21/c' _cell_length_a 13.247(3) _cell_length_b 6.769(1) _cell_length_c 7.302(1) _cell_angle_alpha 90.00 _cell_angle_beta 107.39(2) _cell_angle_gamma 90.00 _cell_volume 624.8(2) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.758 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 12 _cell_measurement_theta_max 27 _exptl_absorpt_coefficient_mu 6.364 _cell_measurement_temperature 298(2) _exptl_crystal_description plate _exptl_crystal_size_max 1.00 _exptl_crystal_size_mid 0.80 _exptl_crystal_size_min 0.08 _exptl_crystal_colour green _chemical_compound_source ? _diffrn_measurement_device 'Syntex P2~1~' _diffrn_measurement_method '\q/2q' _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.08212 _exptl_absorpt_correction_T_max 0.59446 _diffrn_reflns_number 984 _reflns_number_total 839 _reflns_number_observed 783 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0568 _diffrn_reflns_theta_max 56.93 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 7 _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0611 _refine_ls_wR_factor_obs 0.1636 _refine_ls_wR_factor_all 0.1663 _refine_ls_goodness_of_fit_obs 1.088 _refine_ls_goodness_of_fit_all 1.065 _refine_ls_number_reflns 839 _refine_ls_number_parameters 92 _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.1315P)^2^ + 0.8672P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.654 _refine_diff_density_max 0.655 _refine_diff_density_min -1.252 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0099(22) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0181 0.009 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0311 0.018 'Cl' 'Cl' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.3639 0.7 'Cu' 'Cu' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -1.9646 0. ; Recentering \q/2\q Collection Program from the XTL tape system (Syntex, 1973) ; ; P2~1~ from the XTL disk system (Syntex, 1973) ; ; TAPER from the XTL disk system (Syntex, 1973) ; loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu 1 0 0 0.5 0.0358(6) Cl 1 0.06912(9) 0.2148(2) 0.7481(2) 0.0369(6) N1 1 -0.2537(4) 0.3725(7) 0.3892(7) 0.0465(13) N2 1 -0.3038(4) 0.1998(7) 0.3822(11) 0.067(2) N3 1 -0.2334(4) 0.0616(8) 0.4115(9) 0.0573(15) N4 1 -0.1366(3) 0.1456(6) 0.4384(6) 0.0352(11) C1 1 -0.1526(4) 0.3351(8) 0.4223(8) 0.0393(13) H1 1 -0.1079(56) 0.4251(116) 0.4270(101) 0.059(19) C2 1 -0.3076(7) 0.5662(12) 0.3625(18) 0.087(3) H21 1 -0.2618(79) 0.6771(160) 0.3444(147) 0.103(32) H22 1 -0.3152(111) 0.5795(220) 0.5196(225) 0.140(51) C3 1 -0.4062(10) 0.5711(19) 0.293(4) 0.250(15) H31 1 -0.4318(10) 0.7045(19) 0.2838(41) 0.250 H32 1 -0.4226(10) 0.5148(19) 0.1667(41) 0.250 H33 1 -0.4394(10) 0.4946(19) 0.3695(41) 0.250 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Cu 0.0394(8) 0.0034(4) 0.0102(5) 0.0251(8) -0.0096(4) 0.0417(9) Cl 0.0488(9) -0.0008(5) 0.0144(6) 0.0254(9) -0.0051(5) 0.0376(9) N1 0.045(3) 0.004(2) 0.019(2) 0.028(3) 0.001(2) 0.069(3) N2 0.047(3) 0.003(3) 0.027(3) 0.034(3) 0.008(3) 0.121(5) N3 0.045(3) -0.001(2) 0.024(3) 0.028(3) 0.003(3) 0.101(4) N4 0.041(2) -0.004(2) 0.013(2) 0.027(2) -0.011(2) 0.039(2) C1 0.041(3) -0.001(2) 0.014(2) 0.028(3) 0.000(2) 0.049(3) C2 0.063(5) 0.017(4) 0.029(5) 0.036(4) 0.008(5) 0.158(10) C3 0.081(8) 0.039(7) 0.020(15) 0.067(8) 0.017(15) 0.555(43)