#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/06/2200673.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_2200673 loop_ _publ_author_name 'Wang, Wenguo' 'Huang, Deguang' 'Zhu, Hongping' 'Chen, Changneng' 'Liu, Qiutian' _publ_section_title ; Monoclinic form of dichlorobis(quinoline-N)cobalt(II) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m587 _journal_page_last m588 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Co Cl2 (C9 H7 N)2]' _chemical_formula_moiety 'C18 H14 Cl2 Co N2 ' _chemical_formula_sum 'C18 H14 Cl2 Co N2' _chemical_formula_weight 388.14 _chemical_name_common 'C18 H14 Cl2 Co N2' _chemical_name_systematic ; dichlorobis(quinoline-N)cobalt(II) ; _space_group_IT_number 13 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.174(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 7.7864(8) _cell_length_b 7.0874(7) _cell_length_c 14.5616(15) _cell_measurement_reflns_used 2138 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.02 _cell_measurement_theta_min 2.80 _cell_volume 803.58(14) _computing_cell_refinement 'SAINT (Siemens, 1994)' _computing_data_collection 'SMART (Siemens, 1996)' _computing_data_reduction 'SHELXTL XPREP (Siemens, 1994)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1997)' _computing_publication_material SHELXTL _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Siemens, 1994)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .980 _diffrn_measured_fraction_theta_max .980 _diffrn_measurement_device_type 'Siemens SMART CCD' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0198 _diffrn_reflns_av_sigmaI/netI .0314 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 2782 _diffrn_reflns_theta_full 25.02 _diffrn_reflns_theta_max 25.02 _diffrn_reflns_theta_min 2.80 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.399 _exptl_absorpt_correction_T_max .869 _exptl_absorpt_correction_T_min .673 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour purple _exptl_crystal_density_diffrn 1.604 _exptl_crystal_density_method 'not measured' _exptl_crystal_description sheet _exptl_crystal_F_000 394 _exptl_crystal_size_max .24 _exptl_crystal_size_mid .18 _exptl_crystal_size_min .10 _refine_diff_density_max .215 _refine_diff_density_min -.315 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 105 _refine_ls_number_reflns 1401 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.022 _refine_ls_R_factor_all .0362 _refine_ls_R_factor_gt .0291 _refine_ls_shift/su_max .006 _refine_ls_shift/su_mean .001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0483P)^2^+0.1707P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .0809 _reflns_number_gt 1202 _reflns_number_total 1401 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file cv6072.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 2/n' _[local]_cod_chemical_formula_sum_orig 'C18 H14 Cl2 Co N2' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2200673 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Co .2500 .30796(6) .2500 .03620(17) Uani d S 1 . . Co Cl .00916(9) .13418(10) .25389(4) .0511(2) Uani d . 1 . . Cl N .2226(3) .4813(3) .36339(12) .0346(4) Uani d . 1 . . N C1 .1539(3) .6516(3) .35280(17) .0425(6) Uani d . 1 . . C H1 .1247 .6893 .2936 .051 Uiso calc R 1 . . H C2 .1224(4) .7778(3) .42432(19) .0480(6) Uani d . 1 . . C H2 .0740 .8954 .4126 .058 Uiso calc R 1 . . H C3 .1638(4) .7254(3) .51173(19) .0464(6) Uani d . 1 . . C H3 .1449 .8075 .5605 .056 Uiso calc R 1 . . H C5 .2784(4) .4821(4) .61718(16) .0477(7) Uani d . 1 . . C H5 .2639 .5618 .6673 .057 Uiso calc R 1 . . H C4 .2355(3) .5460(3) .52753(15) .0361(5) Uani d . 1 . . C C7 .3650(4) .1845(4) .55494(18) .0464(6) Uani d . 1 . . C H7 .4072 .0634 .5648 .056 Uiso calc R 1 . . H C6 .3404(4) .3051(4) .63000(17) .0483(7) Uani d . 1 . . C H6 .3668 .2636 .6890 .058 Uiso calc R 1 . . H C8 .3280(3) .2417(4) .46766(16) .0405(6) Uani d . 1 . . C H8 .3459 .1603 .4185 .049 Uiso calc R 1 . . H C9 .2625(3) .4247(3) .45214(14) .0319(5) Uani d . 1 . . C loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co .0497(3) .0354(3) .0234(2) .000 -.00188(19) .000 Cl .0620(5) .0537(4) .0376(4) -.0154(3) .0020(3) .0023(3) N .0417(11) .0349(10) .0271(9) .0022(8) -.0024(8) -.0009(8) C1 .0480(15) .0445(13) .0350(13) .0070(11) -.0011(11) .0049(10) C2 .0590(17) .0330(13) .0519(16) .0079(12) .0055(13) .0016(11) C3 .0615(17) .0347(13) .0429(14) -.0025(12) .0093(13) -.0088(11) C5 .0609(17) .0561(16) .0261(12) -.0030(13) -.0015(11) -.0081(11) C4 .0393(13) .0390(13) .0301(11) -.0048(10) .0000(9) -.0052(9) C7 .0521(16) .0518(15) .0354(13) .0129(12) .0012(12) .0086(11) C6 .0511(16) .0671(18) .0267(12) .0033(13) -.0043(11) .0061(12) C8 .0510(15) .0408(12) .0298(12) .0084(11) .0022(10) -.0004(10) C9 .0358(12) .0352(11) .0246(10) -.0002(10) .0003(9) -.0004(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co N . 2.0697(18) yes Co N 2 2.0697(18) yes Co Cl . 2.2445(7) yes Co Cl 2 2.2445(7) yes N C1 . 1.329(3) yes N C9 . 1.388(3) yes C1 C2 . 1.395(4) yes C2 C3 . 1.364(4) yes C3 C4 . 1.407(3) ? C5 C6 . 1.357(4) ? C5 C4 . 1.421(3) yes C4 C9 . 1.411(3) ? C7 C8 . 1.364(3) yes C7 C6 . 1.401(4) ? C8 C9 . 1.412(3) ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co .3494 .9721 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N Co N . 2 107.16(10) yes N Co Cl . . 102.56(6) yes N Co Cl 2 . 115.72(5) yes N Co Cl . 2 115.72(5) yes N Co Cl 2 2 102.56(6) yes Cl Co Cl . 2 113.44(4) yes C1 N C9 . . 117.4(2) yes C1 N Co . . 119.27(16) yes C9 N Co . . 123.23(14) yes N C1 C2 . . 124.6(2) yes C3 C2 C1 . . 118.7(2) ? C2 C3 C4 . . 119.4(2) ? C6 C5 C4 . . 120.3(2) ? C9 C4 C3 . . 118.9(2) ? C9 C4 C5 . . 119.1(2) ? C3 C4 C5 . . 122.0(2) ? C8 C7 C6 . . 121.1(2) ? C5 C6 C7 . . 120.4(2) ? C7 C8 C9 . . 119.8(2) ? N C9 C4 . . 121.0(2) yes N C9 C8 . . 119.64(19) yes C4 C9 C8 . . 119.3(2) ? _cod_database_fobs_code 2200673 _journal_paper_doi 10.1107/S1600536801019420