#------------------------------------------------------------------------------ #$Date: 2016-02-14 04:40:26 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176432 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011014.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_2011014 loop_ _publ_author_name 'Chippindale, Ann M.' 'Cowley, Andrew R.' 'Peacock, Katherine J.' _publ_section_title ; (4,4'-Bipyridine)dichloromanganese(II), a two-dimensional coordination polymer ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 651 _journal_page_last 652 _journal_paper_doi 10.1107/S0108270100003474 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac '[Mn Cl2 (C10 H8 N2)]' _chemical_formula_moiety 'C10 H8 Cl2 Mn1 N2' _chemical_formula_sum 'C10 H8 Cl2 Mn N2' _chemical_formula_weight 282.04 _chemical_name_systematic ; 4,4'-bipyridinedichloromanganese(II) ; _space_group_IT_number 50 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ab 2b' _symmetry_space_group_name_H-M 'P b a n :2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 11.641(2) _cell_length_b 11.955(2) _cell_length_c 3.6780(10) _cell_measurement_reflns_used 2342 _cell_measurement_temperature 150 _cell_measurement_theta_max 26.57 _cell_measurement_theta_min 0 _cell_volume 511.86(19) _computing_cell_refinement DENZO-SMN _computing_data_collection 'XPRESS (MacScience, 1989)' _computing_data_reduction 'DENZO-SMN (Otwinowski & Minor, 1996)' _computing_molecular_graphics 'ATOMS for Windows (Dowty, 1997)' _computing_publication_material CRYSTALS _computing_structure_refinement 'CRYSTALS (Watkin et al., 1996)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 150 _diffrn_measured_fraction_theta_max .985 _diffrn_measurement_device_type 'Enraf-Nonius DIP2000 image plate' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength .71069 _diffrn_reflns_av_R_equivalents .024 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 4 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2342 _diffrn_reflns_theta_max 26.57 _diffrn_reflns_theta_min .0 _exptl_absorpt_coefficient_mu 1.73 _exptl_absorpt_correction_T_max .708 _exptl_absorpt_correction_T_min .501 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(DENZO-SMN; Otwinowski & Minor, 1996)' _exptl_crystal_colour 'pale green' _exptl_crystal_density_diffrn 1.83 _exptl_crystal_density_meas ? _exptl_crystal_description block _exptl_crystal_F_000 282 _exptl_crystal_size_max .4 _exptl_crystal_size_mid .2 _exptl_crystal_size_min .2 _refine_diff_density_max .38 _refine_diff_density_min -.79 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.0537 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 45 _refine_ls_number_reflns 527 _refine_ls_R_factor_obs .033 _refine_ls_shift/su_max <0.001 _refine_ls_structure_factor_coef Fsq _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (294, 403, 112; Carruthers & Watkin, 1979) ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs .038 _reflns_number_observed 527 _reflns_number_total 527 _reflns_observed_criterion I>0 _cod_data_source_file jz1389.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic ' changed to 'orthorhombic' 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: '_chemical_melting_point' value 'not measured' was changed to '?' - the value is undefined or not given. '_symmetry_cell_setting' value 'Orthorhombic ' changed to 'orthorhombic' 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 The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 511.86 _cod_original_sg_symbol_Hall 'P 2ab 2b' _cod_original_sg_symbol_H-M 'P b a n' _cod_original_formula_sum 'C10 H8 Cl2 Mn1 N2' _cod_database_code 2011014 _cod_database_fobs_code 2011014 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,z x,-y+1/2,-z x+1/2,-y,z -x+1/2,y,-z -x+1/2,-y+1/2,z x+1/2,y+1/2,-z 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 Mn1 .0092(3) .0133(3) .0154(3) 0 0 0 Cl1 .0112(3) .0102(3) .0115(2) 0 -.00081(14) 0 N1 .0079(9) .0130(9) .0140(10) 0 0 -.0024(6) C1 .0101(7) .0125(7) .0185(7) .0007(5) -.0019(6) .0005(7) C2 .0106(8) .0119(7) .0167(8) -.0011(6) -.0010(6) .0019(7) C3 .0087(11) .0147(11) .0075(11) 0 0 -.0003(6) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Mn1 0.25 0.25 0.5 .0126(2) Uani 1 Cl1 0.25 0.10195(5) 0 .0110(2) Uani 1 N1 0.05442(16) 0.25 0.5 .0116(6) Uani 1 C1 -0.00556(11) 0.15809(13) 0.5908(4) .0137(5) Uani 1 C2 -0.12424(11) 0.15419(12) 0.5927(5) .0131(5) Uani 1 C3 -0.18619(19) 0.25 0.5 .0103(6) Uani 1 H1 0.0390(15) 0.0960(14) 0.659(5) .011(4) Uiso 1 H2 -0.1643(16) 0.0874(15) 0.662(5) .016(4) Uiso 1 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Mn ' .2950 .7290 International_Tables_Vol_IV_Table_2.2B 'Cl ' .1320 .1590 International_Tables_Vol_IV_Table_2.2B 'N ' .0040 .0030 International_Tables_Vol_IV_Table_2.2B 'C ' .0020 .0020 International_Tables_Vol_IV_Table_2.2B 'H ' .0000 .0000 International_Tables_Vol_IV_Table_2.2B 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 Cl1 Mn1 Cl1 . 1_556 92.194(18) yes Cl1 Mn1 Cl1 . 4_555 87.806(18) no Cl1 Mn1 Cl1 1_556 4_555 180 no Cl1 Mn1 Cl1 . 4_556 180 no Cl1 Mn1 Cl1 1_556 4_556 87.806(18) no Cl1 Mn1 Cl1 4_555 4_556 92.194(18) no Cl1 Mn1 N1 . . 90 yes Cl1 Mn1 N1 1_556 . 90 no Cl1 Mn1 N1 4_555 . 90 no Cl1 Mn1 N1 4_556 . 90 no Cl1 Mn1 N1 . 6_556 90 no Cl1 Mn1 N1 1_556 6_556 90 no Cl1 Mn1 N1 4_555 6_556 90 no Cl1 Mn1 N1 4_556 6_556 90 no N1 Mn1 N1 . 6_556 180 no Mn1 Cl1 Mn1 1_554 . 92.194(18) yes Mn1 N1 C1 . . 121.30(9) yes Mn1 N1 C1 . 4_556 121.30(9) no C1 N1 C1 . 4_556 117.40(18) yes N1 C1 C2 . . 123.23(14) yes N1 C1 H1 . . 115.2(10) no C2 C1 H1 . . 121.6(12) no C1 C2 C3 . . 119.18(16) yes C1 C2 H2 . . 121.0(11) no C3 C2 H2 . . 119.8(11) no C2 C3 C2 . 4_556 117.7(19) yes C2 C3 C3 . 6_456 121.10(10) yes C2 C3 C3 4_556 6_456 121.10(10) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mn1 Cl1 . . 2.5523(4) yes Mn1 Cl1 . 1_556 2.5523(4) no Mn1 Cl1 . 4_555 2.5523(4) no Mn1 Cl1 . 4_556 2.5523(4) no Mn1 N1 . . 2.2768(19) yes Mn1 N1 . 6_556 2.2768(19) no N1 C1 . . 1.3441(18) yes N1 C1 . 4_556 1.3441(18) no C1 C2 . . 1.3823(19) yes C1 H1 . . .94(2) no C2 C3 . . 1.3958(18) yes C2 H2 . . .96(2) no C3 C3 . 6_456 1.486(4) yes