#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/19/2001999.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_2001999 loop_ _publ_author_name 'Liu, M.' 'Arora, S. K.' _publ_section_title ; Structure of aquabis(2,2'-bipyridyl)zinc(II) diperchlorate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 372 _journal_page_last 374 _journal_paper_doi 10.1107/S0108270192009478 _journal_volume 49 _journal_year 1993 _chemical_formula_moiety 'C20 H18 N4 O Zn,2(Cl O4)' _chemical_formula_sum 'C20 H18 Cl2 N4 O9 Zn' _chemical_formula_weight 594.7 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 102.09 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.177(2) _cell_length_b 13.393(2) _cell_length_c 19.624(3) _cell_measurement_reflns_used 19 _cell_measurement_temperature 293 _cell_measurement_theta_max 15 _cell_measurement_theta_min 7 _cell_volume 2358.4(7) _computing_structure_refinement 'MULTAN (Germain, Main & Woolfson, 1971)' _computing_structure_solution 'SHELX76 (Sheldrick, 1976)' _diffrn_measurement_device 'Syntex P2~1~' _diffrn_measurement_method \w/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.018 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 4150 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% 2.2 _diffrn_standards_interval_time 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.356 _exptl_absorpt_correction_type none _exptl_crystal_colour Pink _exptl_crystal_density_diffrn 1.675 _exptl_crystal_density_meas 1.668 _exptl_crystal_density_method 'flotation in methyl iodide--acetone' _exptl_crystal_description Needles _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.27 _refine_diff_density_min -0.23 _refine_ls_goodness_of_fit_obs 1.5 _refine_ls_hydrogen_treatment refxyz _refine_ls_number_parameters 261 _refine_ls_number_reflns 2919 _refine_ls_R_factor_obs 0.063 _refine_ls_shift/esd_max 0.002 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/\s^2^(F)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.065 _reflns_number_observed 2919 _reflns_number_total 3852 _reflns_observed_criterion I>3\s(I) _cod_data_source_file sp1002.cif _cod_data_source_block sp1002_structure_1_of_1 _cod_depositor_comments ; Adding the _atom_site_type_symbol data item. Antanas Vaitkus, 2017-01-28 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2001999 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Zn Zn .08810(10) .24230(10) .13510(10) Cl(1) Cl -.2949(3) .4085(2) .46880(10) Cl(2) Cl -.0188(4) .0416(3) .30520(10) O(1) O -.2406(13) .3175(8) .4452(6) O(2) O -.2174(14) .4366(13) .5311(5) O(3) O -.284(2) .4777(11) .4176(8) O(4) O -.4490(12) .3997(10) .4685(6) O(5) O -.0900(13) .0439(12) .2348(5) O(6) O .1353(13) .0400(11) .3138(6) O(7) O -.0666(15) -.0410(13) .3350(8) O(8) O -.070(2) .1244(12) .3364(9) N(1) N .1282(7) .3345(5) .0552(3) N(2) N -.1261(7) .2508(5) .0700(3) C(1) C .0097(18) .3481(5) .0023(4) C(2) C .0222(11) .4015(6) -.0571(4) C(3) C .1592(14) .4415(7) -.0621(5) C(4) C .2853(13) .4273(7) -.0047(6) C(5) C .2622(11) .3725(7) .0526(5) C(6) C -.1322(9) .3035(6) .0105(4) C(7) C -.2657(10) .3119(6) -.0388(4) C(8) C -.3951(10) .2656(7) -.0256(5) C(9) C -.3874(10) .2098(7) .0353(5) C(10) C -.2506(10) .2049(7) .0828(5) O(9) O .0755(7) .0889(4) .1357(3) N(3) N .3027(7) .2337(5) .2001(3) N(4) N .0520(7) .3195(4) .2220(3) C(11) C .3136(9) .2841(5) .2610(3) C(12) C .4497(9) .2856(6) .3095(4) C(13) C .5725(10) .2341(7) .2948(4) C(14) C .5593(10) .1785(8) .2328(5) C(15) C .4201(10) .1816(7) .1856(5) C(16) C .1771(9) .3302(5) .2729(4) C(17) C .1691(11) .3818(6) .3349(4) C(18) C .0328(12) .4183(6) .3450(5) C(19) C -.0998(12) .4059(7) .2916(4) C(20) C -.0801(10) .3549(6) .2302(4) HC(2) H -.063(7) .421(5) -.082(3) HC(3) H .166(8) .487(5) -.107(3) HC(4) H .395(8) .454(5) -.009(3) HC(5) H .366(7) .354(5) .100(3) HC(7) H -.292(7) .351(4) -.070(3) HC(8) H -.482(7) .265(5) -.061(3) HC(9) H -.483(8) .189(5) .052(3) HC(10) H -.231(7) .173(5) .133(3) HC(12) H .447(7) .311(5) .358(3) HC(13) H .671(7) .240(5) .328(3) HC(14) H .649(8) .139(5) .226(3) HC(15) H .399(8) .135(5) .143(3) HC(17) H .247(7) .375(5) .379(3) HC(18) H .030(8) .434(5) .398(3) HC(19) H -.205(7) .427(5) .309(3) HC(20) H -.187(8) .333(5) .189(3) H(1)O(9) H .013(7) .081(5) .166(3) H(2)O(9) H .071(7) .067(5) .094(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 N(1) Zn N(2) 78.6(2) yes N(1) Zn O(9) 127.9(2) yes N(1) Zn N(3) 101.4(2) yes N(1) Zn N(4) 113.9(2) yes N(2) Zn O(9) 90.6(2) yes N(2) Zn N(3) 179.9(2) yes N(2) Zn N(4) 100.5(2) yes O(9) Zn N(3) 89.3(2) yes O(9) Zn N(4) 118.2(2) yes N(3) Zn N(4) 79.7(2) yes Zn N(1) C(1) 114.7(2) yes Zn N(1) C(5) 124.1(2) yes Zn N(2) C(6) 114.5(2) yes Zn N(2) C(10) 125.0(2) yes Zn N(3) C(11) 113.1(2) yes Zn N(3) C(15) 125.4(2) yes Zn N(4) C(16) 113.5(2) yes Zn N(4) C(20) 125.3(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Zn N(1) 2.088(6) yes Zn N(2) 2.111(9) yes Zn N(3) 2.113(9) yes Zn N(4) 2.079(6) yes Zn O(9) 2.058(6) yes N(1) C(1) 1.35 yes N(1) C(5) 1.34 yes C(1) C(2) 1.39 yes C(1) C(6) 1.47 yes C(2) C(3) 1.39 yes C(3) C(4) 1.45 yes C(4) C(5) 1.40 yes N(2) C(6) 1.36 yes N(2) C(10) 1.37 yes C(6) C(7) 1.40 yes C(7) C(8) 1.41 yes C(8) C(9) 1.40 yes C(9) C(10) 1.40 yes N(3) C(11) 1.36 yes N(3) C(15) 1.36 yes C(11) C(12) 1.40 yes C(11) C(16) 1.46 yes C(12) C(13) 1.40 yes C(13) C(14) 1.41 yes C(14) C(15) 1.41 yes N(4) C(20) 1.34 yes N(4) C(16) 1.36 yes C(16) C(17) 1.42 yes C(17) C(18) 1.40 yes C(18) C(19) 1.44 yes C(19) C(20) 1.43 yes Cl(1) O(1) 1.43 yes Cl(1) O(2) 1.33 yes Cl(1) O(3) 1.39 yes Cl(1) O(4) 1.42 yes Cl(2) O(5) 1.40 yes Cl(2) O(6) 1.39 yes Cl(2) O(7) 1.37 yes Cl(2) O(8) 1.39 yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168307570