#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000084.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_4000084 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_formula_moiety '(MnSe)2 (C3H10N2)' _chemical_formula_sum 'C3 H10 Mn2 N2 Se2' _chemical_formula_weight 341.93 _space_group_IT_number 36 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'C 2c -2' _symmetry_space_group_name_H-M 'C m c 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 20.383(4) _cell_length_b 6.7190(10) _cell_length_c 6.5650(10) _cell_measurement_reflns_used 20 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 13.11 _cell_measurement_theta_min 6.61 _cell_volume 899.1(3) _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'Enraf-Nonius CAD4' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0281 _diffrn_reflns_av_sigmaI/netI 0.0367 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 1220 _diffrn_reflns_theta_max 27.96 _diffrn_reflns_theta_min 2.00 _diffrn_standards_decay_% +-5.0 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time 250 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 10.829 _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_correction_T_min 0.351 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(Kopfman & Hubber, 1968)' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 2.526 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 640 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.02 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.04(4) _refine_ls_extinction_coef 0.0147(9) _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 1.147 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 44 _refine_ls_number_reflns 1007 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.146 _refine_ls_R_factor_all 0.0466 _refine_ls_R_factor_gt 0.0367 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0886 _refine_ls_wR_factor_ref 0.0924 _reflns_number_gt 1007 _reflns_number_total 1120 _reflns_threshold_expression >2sigma(I) _[local]_cod_cif_authors_sg_H-M Cmc2(1) _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+2.0000P] 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^)+(0.0500P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 4000084 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x, -y, z+1/2' '-x, y, z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, z+1/2' '-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 _atom_site_disorder_assembly _atom_site_disorder_group Mn Mn 0.20828(5) 0.15020(15) 0.49816(16) 0.0212(3) Uani 1 d . . . Se Se 0.18491(3) 0.20243(8) 0.12089(18) 0.0198(2) Uani 1 d . . . N N 0.1233(3) 0.3006(8) 0.6323(13) 0.0228(11) Uani 1 d . . . H1 H 0.1263 0.2908 0.7849 0.027 Uiso 1 d R . . H2 H 0.1188 0.4519 0.6345 0.027 Uiso 1 d R . . C1 C 0.0607(4) 0.2318(13) 0.5525(13) 0.0329(18) Uani 1 d . . . H3 H 0.0592 0.0900 0.5698 0.039 Uiso 1 d R . . H4 H 0.0603 0.2604 0.4008 0.039 Uiso 1 d R . . C2 C 0.0000 0.3173(16) 0.6516(18) 0.029(2) Uani 1 d S . . H5 H 0.0000 0.3023 0.8302 0.035 Uiso 1 d SR . . H6 H 0.0000 0.4658 0.6608 0.035 Uiso 1 d SR . . 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 Mn 0.0177(5) 0.0236(5) 0.0222(5) 0.0022(4) -0.0005(5) -0.0003(4) Se 0.0186(3) 0.0213(3) 0.0195(3) 0.0004(3) 0.0001(4) -0.0001(2) N 0.020(3) 0.026(2) 0.023(3) 0.000(3) 0.001(4) -0.001(2) C1 0.018(4) 0.040(4) 0.040(4) -0.015(3) -0.001(3) 0.000(3) C2 0.017(5) 0.041(5) 0.028(7) -0.005(5) 0.000 0.000