#------------------------------------------------------------------------------ #$Date: 2016-02-19 22:18:51 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176760 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010318.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2010318 loop_ _publ_author_name 'Guionneau, P.' 'Bravic, G.' 'Gaultier, J.' 'Chasseau, D.' 'Kurmoo, M.' 'Kanazawa, D.' 'Day, P.' _publ_section_title ; (BEDT-TTF)~3~[CuBr~4~] ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1894 _journal_page_last 1896 _journal_paper_doi 10.1107/S0108270194005548 _journal_volume 50 _journal_year 1994 _chemical_formula_sum 'C30 H24 Br4 Cu S24' _chemical_formula_weight 1537.2 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90. _cell_angle_beta 102.75(3) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 17.001(3) _cell_length_b 10.140(2) _cell_length_c 14.178(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 28 _cell_measurement_theta_min 8 _cell_volume 2383.9(9) _diffrn_measurement_device 'Nonius CAD-4' _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.01 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 7866 _diffrn_reflns_theta_max 29 _diffrn_standards_decay_% none _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 5.063 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.348 _exptl_absorpt_correction_type empirical _exptl_crystal_colour black _exptl_crystal_density_diffrn 2.14 _exptl_crystal_description plate _exptl_crystal_size_max 0.8 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.5 _refine_diff_density_max 1.0 _refine_diff_density_min -0.9 _refine_ls_goodness_of_fit_obs 0.97 _refine_ls_hydrogen_treatment refxyz _refine_ls_number_parameters 271 _refine_ls_number_reflns 3201 _refine_ls_R_factor_obs 0.034 _refine_ls_shift/esd_max 0.8 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F)+0.005F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.037 _reflns_number_observed 3201 _reflns_number_total 6331 _reflns_observed_criterion I>3\s(I) _cod_data_source_file mu1087.cif _cod_data_source_block mu1087a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.005F^2^]' 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^(F)+0.005F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 2383.9(10) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2010318 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu .0000 .5000 .0000 Br(1) -.02071(3) .33062(5) .11096(3) Br(2) -.02585(3) .66714(5) .11134(3) S(11) .33371(7) .09730(10) .28839(8) S(12) .35470(7) -.13410(10) .17584(8) S(13) .15972(7) .11910(10) .21790(9) S(14) .18234(7) -.16330(10) .08249(8) C(15) .3987(3) -.0197(4) .2609(3) C(16) .2468(2) .0353(4) .2126(3) C(17) .2568(2) -.0733(4) .1596(3) C(18) .0841(2) .0005(4) .1635(3) C(19) .0966(2) -.0524(4) .0695(3) S(21) .51910(7) .09660(10) .39283(8) S(22) .54725(7) -.13500(10) .28315(9) S(23) .68451(7) .12070(10) .50615(8) S(24) .71959(7) -.15890(10) .37375(9) C(25) .4787(3) -.0200(4) .3053(3) C(26) .6170(2) .0351(4) .4178(3) C(27) .6302(2) -.0735(4) .3659(3) C(28) .7720(3) .0141(5) .5264(3) C(29) .7924(3) -.0406(5) .4358(3) S(31) .39397(7) .37530(10) .49644(9) S(32) .41676(7) .62520(10) .39875(9) S(33) .21883(7) .35890(10) .41770(8) S(34) .24652(8) .65860(10) .30291(9) C(35) .4606(2) .4995(5) .4783(3) C(36) .3071(3) .4489(4) .4242(3) C(37) .3184(3) .5616(4) .3807(3) C(38) .1555(3) .4345(5) .3123(3) C(39) .1540(3) .5824(5) .3156(3) H(182) .083(3) -.074(5) .212(3) H(183) .030(3) .042(5) .153(3) H(192) .107(3) .017(4) .031(3) H(193) .047(3) -.104(5) .039(3) H(282) .817(3) .066(5) .564(3) H(283) .760(3) -.063(5) .567(3) H(292) .848(3) -.084(5) .450(3) H(293) .797(3) .033(4) .390(3) H(382) .172(3) .403(5) .253(3) H(383) .094(2) .400(5) .308(3) H(392) .140(3) .613(5) .380(3) H(393) .107(3) .619(5) .264(3) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag Br(1) Cu Br(2) 90.00(2) yes C(15) S(11) C(16) 96.4(2) yes C(15) S(12) C(17) 96.3(2) yes C(16) S(13) C(18) 101.0(2) yes C(17) S(14) C(19) 101.3(2) yes S(11) C(15) S(12) 114.9(3) yes S(11) C(15) C(25) 121.3(3) yes S(12) C(15) C(25) 123.8(3) yes S(11) C(16) S(13) 114.5(2) yes S(11) C(16) C(17) 116.1(3) yes S(13) C(16) C(17) 129.4(3) yes S(12) C(17) S(14) 116.1(2) yes S(12) C(17) C(16) 116.4(3) yes S(14) C(17) C(16) 127.5(3) yes S(13) C(18) C(19) 113.1(3) yes S(14) C(19) C(18) 113.6(3) yes C(25) S(21) C(26) 96.4(2) yes C(25) S(22) C(27) 96.6(2) yes C(26) S(23) C(28) 101.9(2) yes C(27) S(24) C(29) 101.3(2) yes C(15) C(25) S(21) 121.5(3) yes C(15) C(25) S(22) 124.1(4) yes S(21) C(25) S(22) 114.4(3) yes S(21) C(26) S(23) 114.8(2) yes S(21) C(26) C(27) 116.2(3) yes S(23) C(26) C(27) 129.0(3) yes S(22) C(27) S(24) 115.7(3) yes S(22) C(27) C(26) 116.5(3) yes S(24) C(27) C(26) 127.8(3) yes S(23) C(28) C(29) 114.8(3) yes S(24) C(29) C(28) 113.4(3) yes C(35) S(31) C(36) 95.5(2) yes C(35) S(32) C(37) 94.7(2) yes C(36) S(33) C(38) 99.8(2) yes C(37) S(34) C(39) 101.5(2) yes S(31) C(35) S(32) 114.8(3) yes S(31) C(35) C(35*) 123.2(5) yes S(32) C(35) C(35*) 122.0(5) yes S(31) C(36) S(33) 114.2(2) yes S(31) C(36) C(37) 116.3(3) yes S(33) C(36) C(37) 129.5(4) yes S(32) C(37) S(34) 113.2(3) yes S(32) C(37) C(36) 118.5(4) yes S(34) C(37) C(36) 128.3(4) yes S(33) C(38) C(39) 114.1(3) yes S(34) C(39) C(38) 113.9(4) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Br(1) Cu 2.407(2) yes Br(2) Cu 2.421(2) yes S(11) C(15) 1.723(5) yes S(11) C(16) 1.741(4) yes S(12) C(15) 1.721(5) yes S(12) C(17) 1.742(4) yes S(13) C(16) 1.723(4) yes S(13) C(18) 1.805(5) yes S(14) C(17) 1.738(4) yes S(14) C(19) 1.818(5) yes C(15) C(25) 1.367(6) yes C(16) C(17) 1.365(6) yes C(18) C(19) 1.495(6) yes S(21) C(25) 1.742(5) yes S(21) C(26) 1.739(5) yes S(22) C(25) 1.726(5) yes S(22) C(27) 1.739(5) yes S(23) C(26) 1.734(5) yes S(23) C(28) 1.810(5) yes S(24) C(27) 1.731(5) yes S(24) C(29) 1.807(5) yes C(26) C(27) 1.370(6) yes C(28) C(29) 1.508(7) yes S(31) C(35) 1.750(5) yes S(31) C(36) 1.766(5) yes S(32) C(35) 1.755(5) yes S(32) C(37) 1.758(5) yes S(33) C(36) 1.741(5) yes S(33) C(38) 1.808(5) yes S(34) C(37) 1.756(5) yes S(34) C(39) 1.797(5) yes C(36) C(37) 1.332(6) yes C(38) C(39) 1.501(7) yes C(35) C(35*) 1.343(8) yes C(18) H(182) 1.02(5) no C(18) H(183) 0.99(5) no C(19) H(192) 0.93(5) no C(19) H(193) 1.01(5) no C(28) H(282) 0.98(5) no C(28) H(283) 1.02(5) no C(29) H(292) 1.02(5) no C(29) H(293) 1.00(5) no C(38) H(382) 1.00(5) no C(38) H(383) 1.09(5) no C(39) H(392) 1.04(5) no C(39) H(393) 1.03(5) no