#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/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 P2₁'
_diffrn_measurement_method       ω/2θ
_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/σ²(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
