#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/50/2005046.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_2005046 loop_ _publ_author_name 'Lemoine, P.' 'Chiadmi, M.' 'Bissery, V.' 'Tomas, A.' 'Viossat, B.' _publ_section_title ; Les Compos\'es de la Metformine avec les Ions Co^II^, Cu^II^ et Ni^II^ ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1430 _journal_page_last 1436 _journal_paper_doi 10.1107/S0108270195008377 _journal_volume 52 _journal_year 1996 _chemical_formula_sum 'C4 H12 Cl3 Co N5' _chemical_formula_weight 295.47 _space_group_IT_number 14 _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 112.97(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.502(5) _cell_length_b 7.533(2) _cell_length_c 13.040(4) _cell_measurement_reflns_used 29 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 11.55 _cell_measurement_theta_min 3.15 _cell_volume 1130.7(7) _diffrn_measurement_device 'Siemens P3' _diffrn_measurement_method \q-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.038 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2810 _diffrn_reflns_theta_max 27.53 _diffrn_standards_decay_% +-2.5 _diffrn_standards_interval_count 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 2.09 _exptl_absorpt_correction_type none _exptl_crystal_colour bleue _exptl_crystal_density_diffrn 1.74 _exptl_crystal_density_meas 1.71(2) _exptl_crystal_description 'baguette parall\'el\'epip\'edique' _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.37 _refine_diff_density_min -0.29 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.28 _refine_ls_number_parameters 119 _refine_ls_number_reflns 1478 _refine_ls_R_factor_obs 0.031 _refine_ls_shift/esd_max 0.003 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme unit _refine_ls_wR_factor_obs 0.031 _reflns_number_observed 1478 _reflns_number_total 2608 _reflns_observed_criterion I>=4\s(I) _cod_data_source_file pa1186.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_cell_measurement_temperature' value 'Temp\'erature ambiante' was changed to '295(2)' - the room/ambient temperature average [293;298] in Kelvins(K) was taken. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_cell_measurement_temperature' value 'Temp\'erature ambiante' was changed to '295(2)' - the room/ambient temperature average [293;298] in Kelvins(K) was taken. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 1130.7 _cod_original_sg_symbol_H-M 'P 21/c' _cod_original_formula_sum 'C4 H12 Cl3 Co N5 ' _cod_database_code 2005046 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,1/2+z -x,-y,-z -x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Co 0.7176(1) 0.1389(1) 0.6989(1) 0.0290(1) Cl(1) 0.8633(1) 0.1537(2) 0.8697(1) 0.0400(1) Cl(2) 0.5385(1) 0.0992(2) 0.6972(1) 0.0400(1) Cl(3) 0.7574(1) -0.0750(2) 0.5979(1) 0.0500(1) N(1) 0.5884(4) 0.2582(5) 0.4510(3) 0.0430(4) N(2) 0.6316(4) 0.5524(5) 0.4608(3) 0.0400(4) N(3) 0.7170(3) 0.3711(5) 0.6174(3) 0.0270(3) N(4) 0.8843(3) 0.5032(6) 0.6174(3) 0.0390(4) N(5) 0.8268(3) 0.5571(5) 0.7609(3) 0.0320(3) C(1) 0.6476(4) 0.3949(6) 0.5090(4) 0.0300(4) C(2) 0.8094(4) 0.4838(6) 0.6646(3) 0.0260(4) C(51) 0.7358(5) 0.5726(8) 0.8026(4) 0.0550(6) C(52) 0.9365(5) 0.6437(8) 0.8263(4) 0.0520(6) H(11) 0.5946 0.1578 0.4712 0.0659 H(12) 0.5369 0.2614 0.3804 0.0659 H(21) 0.6460 0.6394 0.4960 0.0659 H(22) 0.5937 0.5633 0.3950 0.0659 H(41) 0.9464 0.5646 0.6415 0.0659 H(42) 0.8730 0.4331 0.5601 0.0659 H(511) 0.6658 0.4938 0.7560 0.0659 H(512) 0.7222 0.6977 0.8125 0.0659 H(513) 0.7597 0.5116 0.8774 0.0659 H(521) 0.9433 0.6590 0.9019 0.0659 H(522) 0.9360 0.7577 0.8108 0.0659 H(523) 1.0066 0.5737 0.8237 0.0659 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 N(3) Co Cl(1) 107.90(10) yes N(3) Co Cl(2) 107.90(10) yes N(3) Co Cl(3) 105.40(10) yes Cl(1) Co Cl(2) 115.60(10) yes Cl(1) Co Cl(3) 109.50(10) yes Cl(2) Co Cl(3) 110.20(10) yes Co N(3) C(1) 121.8(3) yes Co N(3) C(2) 117.7(3) yes C(1) N(3) C(2) 118.2(4) yes C(2) N(5) C(51) 122.3(4) yes C(2) N(5) C(52) 121.0(4) yes C(51) N(5) C(52) 116.4(4) yes N(1) C(1) N(2) 118.8(4) yes N(1) C(1) N(3) 118.9(4) yes N(2) C(1) N(3) 122.2(4) yes N(3) C(2) N(4) 119.2(4) yes N(3) C(2) N(5) 119.1(4) yes N(4) C(2) N(5) 121.4(4) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Co Cl(1) 2.2640(10) yes Co Cl(2) 2.2500(10) yes Co Cl(3) 2.256(2) yes Co N(3) 2.045(4) yes N(1) C(1) 1.320(6) yes N(2) C(1) 1.321(6) yes N(3) C(1) 1.351(5) yes N(3) C(2) 1.370(6) yes N(4) C(2) 1.315(6) yes N(5) C(2) 1.310(6) yes N(5) C(51) 1.444(8) yes N(5) C(52) 1.457(7) yes N(1) H(11) 0.80 no N(2) H(21) 0.77 no N(2) H(22) 0.81 no N(4) H(41) 0.84 no N(4) H(42) 0.89 no C(51) H(511) 1.04 no C(51) H(512) 0.97 no C(51) H(513) 1.01 no C(52) H(521) 0.96 no C(52) H(522) 0.90 no C(52) H(523) 1.03 no