#------------------------------------------------------------------------------ #$Date: 2016-12-14 06:09:38 +0200 (Wed, 14 Dec 2016) $ #$Revision: 189111 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/72/7227260.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_7227260 loop_ _publ_author_name 'Romasanta, Angelo Kenneth S.' 'Braga, Dario' 'Duarte, Maria Teresa Teresa' 'Grepioni, Fabrizia' _publ_section_title ; How similar is similar? Exploring the binary and ternary solid solution landscapes of p-methyl/chloro/bromo-benzyl alcohols. ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/C6CE02282K _journal_year 2016 _chemical_formula_sum 'C7 H7 Br O' _chemical_formula_weight 187.04 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_H-M_alt 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _audit_update_record ; 2016-10-29 deposited with the CCDC. 2016-12-13 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 102.523(8) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.0614(5) _cell_length_b 4.9572(4) _cell_length_c 12.1601(10) _cell_measurement_reflns_used 654 _cell_measurement_temperature 295 _cell_measurement_theta_max 24.1181 _cell_measurement_theta_min 3.2030 _cell_volume 356.69(5) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 295 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.1340 _diffrn_detector_type Sapphire3 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.872 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0253 _diffrn_reflns_av_unetI/netI 0.0617 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 1556 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 28.825 _diffrn_reflns_theta_min 3.443 _exptl_absorpt_coefficient_mu 5.673 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.52851 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET) (compiled Feb 9 2015,16:26:32) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.741 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 184 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.472 _refine_diff_density_min -0.324 _refine_diff_density_rms 0.093 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.07(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 73 _refine_ls_number_reflns 1244 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.005 _refine_ls_R_factor_all 0.0623 _refine_ls_R_factor_gt 0.0480 _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^)+(0.0530P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1061 _refine_ls_wR_factor_ref 0.1165 _reflns_number_gt 1000 _reflns_number_total 1244 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c6ce02282k2.cif _cod_data_source_block p-BrBA_Room_Temperature _cod_database_code 7227260 _exptl_absorpt_special_details ; ? ; loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Br1 Br 0.85534(12) 0.7204(5) 0.39848(6) 0.0584(4) Uani 1 1 d . . C1 C 0.6499(8) 0.4728(8) 0.3173(4) 0.044(2) Uani 1 1 d G . C2 C 0.6755(8) 0.3724(12) 0.2140(4) 0.055(2) Uani 1 1 d G . H2 H 0.7947 0.4312 0.1833 0.066 Uiso 1 1 calc R U C3 C 0.5229(10) 0.1841(13) 0.1568(4) 0.054(2) Uani 1 1 d G . H3 H 0.5400 0.1169 0.0878 0.065 Uiso 1 1 calc R U C4 C 0.3447(8) 0.0962(12) 0.2029(4) 0.049(2) Uani 1 1 d G . C5 C 0.3191(7) 0.1966(13) 0.3061(4) 0.051(2) Uani 1 1 d G . H5 H 0.1998 0.1377 0.3369 0.062 Uiso 1 1 calc R U C6 C 0.4717(9) 0.3849(11) 0.3633(4) 0.047(2) Uani 1 1 d G . H6 H 0.4545 0.4521 0.4324 0.057 Uiso 1 1 calc R U C7 C 0.1808(18) -0.113(2) 0.1452(10) 0.074(3) Uani 1 1 d . . H7A H 0.2591 -0.2834 0.1461 0.089 Uiso 1 1 calc R U H7B H 0.0631 -0.1357 0.1872 0.089 Uiso 1 1 calc R U O1 O 0.0828(16) -0.0480(16) 0.0361(6) 0.075(2) Uani 1 1 d . . H1 H 0.04(3) 0.08(2) 0.015(14) 0.113 Uiso 1 1 d . U 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 Br1 0.0554(5) 0.0610(6) 0.0532(5) -0.0011(8) -0.0003(3) -0.0134(6) C1 0.045(5) 0.047(5) 0.037(4) -0.001(4) 0.000(4) 0.003(4) C2 0.053(5) 0.068(7) 0.046(5) 0.003(5) 0.015(4) -0.006(5) C3 0.066(5) 0.054(7) 0.041(4) -0.003(6) 0.009(4) 0.008(6) C4 0.049(5) 0.038(5) 0.049(5) 0.019(4) -0.013(4) -0.007(4) C5 0.054(4) 0.048(5) 0.050(4) 0.010(7) 0.010(3) -0.013(6) C6 0.055(5) 0.055(6) 0.033(4) 0.005(4) 0.010(4) -0.002(5) C7 0.074(7) 0.062(7) 0.071(7) 0.019(6) -0.020(6) -0.016(6) O1 0.105(6) 0.048(4) 0.050(4) 0.008(4) -0.033(4) -0.011(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 C2 C1 C6 120.0 C2 C1 Br1 121.3(3) C6 C1 Br1 118.7(3) C1 C2 C3 120.0 C1 C2 H2 120.0 C3 C2 H2 120.0 C4 C3 C2 120.0 C4 C3 H3 120.0 C2 C3 H3 120.0 C3 C4 C5 120.0 C3 C4 C7 121.5(6) C5 C4 C7 118.5(6) C6 C5 C4 120.0 C6 C5 H5 120.0 C4 C5 H5 120.0 C5 C6 C1 120.0 C5 C6 H6 120.0 C1 C6 H6 120.0 O1 C7 C4 113.4(8) O1 C7 H7A 108.9 C4 C7 H7A 108.9 O1 C7 H7B 108.9 C4 C7 H7B 108.9 H7A C7 H7B 107.7 C7 O1 H1 127(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Br1 C1 1.870(4) C1 C2 1.3900 C1 C6 1.3900 C2 C3 1.3900 C2 H2 0.9300 C3 C4 1.3900 C3 H3 0.9300 C4 C5 1.3900 C4 C7 1.499(10) C5 C6 1.3900 C5 H5 0.9300 C6 H6 0.9300 C7 O1 1.368(13) C7 H7A 0.9700 C7 H7B 0.9700 O1 H1 0.71(13)