#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/12/2001202.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_2001202
loop_
_publ_author_name
'Salas, J.-M.'
'Romero, M.-A.'
'Enrique, C.'
'Sirera, R.'
'Faure, R.'
_publ_section_title
;Structure of
 diaquatris(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-N³)copper(II)
 perchlorate dihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1902
_journal_page_last               1905
_journal_paper_doi               10.1107/S0108270193004196
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H32 Cl2 Cu N12 O12'
_chemical_formula_weight         779.0
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           SDP(Enraf-Nonius)
_cell_angle_alpha                96.390(10)
_cell_angle_beta                 92.840(10)
_cell_angle_gamma                112.800(10)
_cell_formula_units_Z            2
_cell_length_a                   11.176(2)
_cell_length_b                   11.879(2)
_cell_length_c                   14.026(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      19.0
_cell_measurement_theta_min      12.2
_cell_volume                     1697.2(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-5/3θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10244
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.9
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.3
_refine_diff_density_min         -0.9
_refine_ls_goodness_of_fit_obs   1.6
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     506
_refine_ls_number_reflns         5055
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.8
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          5055
_reflns_number_total             10244
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1025.cif
_cod_data_source_block           du1025_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
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:

'_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_original_cell_volume        1697.1(8)
_cod_original_formula_sum        'C21 H32 Cl2 Cu1 N12 O12'
_cod_database_code               2001202
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu .71822(6) .49513(6) .22950(5)
N(1A) .4226(4) .5369(4) .3887(4)
C(2A) .5266(5) .5731(5) .3410(4)
N(3A) .5689(4) .4836(4) .3092(3)
C(3aA) .4852(4) .3824(4) .3403(4)
N(4A) .4846(4) .2702(4) .3304(3)
C(5A) .3869(5) .1853(5) .3667(4)
C(6A) .2909(5) .2128(5) .4127(4)
C(7A) .2937(5) .3284(5) .4236(4)
N(8A) .3956(4) .4138(4) .3868(3)
C(51A) .3842(7) .0581(6) .3570(6)
C(71A) .1982(6) .3701(7) .4693(5)
N(1B) 1.0645(4) .6290(4) .1015(3)
C(2B) .9390(4) .5662(5) .1040(4)
N(3B) .8998(3) .5465(4) .1925(3)
C(3aB) 1.0107(4) .6026(4) .2520(4)
N(4B) 1.0256(4) .6102(4) .3477(3)
C(5B) 1.1466(5) .6712(5) .3878(4)
C(6B) 1.2529(5) .7234(5) .3337(4)
C(7B) 1.2361(4) .7148(4) .2369(4)
N(8B) 1.1101(4) .6522(4) .1974(3)
C(51B) 1.1696(7) .6827(7) .4947(5)
C(71B) 1.3376(5) .7635(6) .1711(5)
N(1C) .5699(4) .6857(4) .0614(3)
C(2C) .5725(4) .5980(4) .1089(4)
N(3C) .6873(4) .6194(4) .1597(3)
C(3aC) .7656(4) .7327(4) .1425(4)
N(4C) .8902(4) .7993(4) .1757(3)
C(5C) .9415(5) .9115(5) .1484(5)
C(6C) .8707(5) .9565(5) .0891(5)
C(7C) .7447(5) .8866(5) .0556(4)
N(8C) .6953(4) .7730(3) .0833(3)
C(51C) 1.0792(7) .9883(7) .1849(6)
C(71C) .6551(6) .9232(5) -.0052(5)
Cl(1) .20330(10) .35640(10) .13760(10)
O(1) .2602(5) .4610(4) .0897(4)
O(2) .0969(4) .2658(4) .0759(4)
O(3) .1578(5) .3923(5) .2238(4)
O(4) .3004(4) .3124(4) .1598(4)
Cl(2) .2887(2) .0352(2) .6567(2)
O(5) .1570(7) -.0397(7) .6516(8)
O(6) .3090(10) .1454(6) .6895(8)
O(7) .3486(8) .0240(8) .5817(6)
O(8) .3320(10) -.0130(10) .7312(8)
O(w1) .7411(3) .3669(3) .2982(3)
O(w2) .6246(4) .3480(3) .1022(3)
O(w3) .7924(4) .2392(4) .0511(3)
O(w4) .8975(4) .2528(4) .2445(4)
H(2A) .560(6) .654(5) .329(5)
H(6A) .225(6) .148(5) .438(5)
H(15A) .441(6) .060(5) .401(5)
H(25A) .410(6) .036(5) .304(5)
H(35A) .311(6) .000(5) .375(5)
H(17A) .136(6) .306(5) .485(5)
H(27A) .237(6) .433(5) .517(5)
H(37A) .160(6) .398(5) .430(5)
H(2B) .881(6) .542(5) .046(5)
H(6B) 1.330(6) .755(5) .365(5)
H(15B) 1.114(6) .622(5) .522(5)
H(25B) 1.251(6) .697(5) .513(5)
H(35B) 1.160(6) .752(5) .515(5)
H(17B) 1.400(6) .801(5) .203(5)
H(27B) 1.335(6) .700(5) .124(5)
H(37B) 1.319(6) .809(5) .134(5)
H(2C) .503(6) .531(5) .109(5)
H(6C) .923(6) 1.046(5) .078(5)
H(15C) 1.118(6) 1.064(5) .159(5)
H(25C) 1.080(6) .989(5) .243(5)
H(17C) .702(6) 1.019(5) -.009(5)
H(27C) .630(6) .869(5) -.062(5)
H(37C) .578(6) .910(5) .028(5)
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(3A) Cu N(3B) 159.80(10) yes
N(3A) Cu N(3C) 90.6(2) yes
N(3A) Cu O(w1) 87.7(2) yes
N(3A) Cu O(w2) 104.00(10) yes
N(3B) Cu N(3C) 91.9(2) yes
N(3B) Cu O(w1) 90.2(2) yes
N(3B) Cu O(w2) 96.010(10) yes
N(3C) Cu O(w1) 177.60(10) yes
N(3C) Cu O(w2) 91.1(2) yes
O(w1) Cu O(w2) 87.60(10) yes
C(2A) N(1A) N(8A) 101.8(5) yes
N(1A) C(2A) N(3A) 115.6(5) yes
Cu N(3A) C(2A) 129.2(3) yes
Cu N(3A) C(3aA) 127.0(4) yes
C(2A) N(3A) C(3aA) 103.8(4) yes
N(3A) C(3aA) N(4A) 128.4(5) yes
N(3A) C(3aA) N(8A) 107.9(5) yes
N(4A) C(3aA) N(8A) 123.7(4) yes
C(3aA) N(4A) C(5A) 115.7(5) yes
N(4A) C(5A) C(6A) 122.4(6) yes
N(4A) C(5A) C(51A) 116.9(6) yes
C(6A) C(5A) C(51A) 120.7(5) yes
C(5A) C(6A) C(7A) 121.3(5) yes
C(6A) C(7A) N(8A) 115.1(6) yes
C(6A) C(7A) C(71A) 127.0(5) yes
N(8A) C(7A) C(71A) 117.9(6) yes
N(1A) N(8A) C(3aA) 110.9(4) yes
N(1A) N(8A) C(7A) 127.3(5) yes
C(3aA) N(8A) C(7A) 121.8(5) yes
C(2B) N(1B) N(8B) 101.9(4) yes
N(1B) C(2B) N(3B) 115.7(4) yes
Cu N(3B) C(2B) 127.0(3) yes
Cu N(3B) C(3aB) 126.7(3) yes
C(2B) N(3B) C(3aB) 103.7(4) yes
N(3B) C(3aB) N(4B) 127.9(4) yes
N(3B) C(3aB) N(8B) 108.0(4) yes
N(4B) C(3aB) N(8B) 124.1(4) yes
C(3aB) N(4B) C(5B) 114.9(4) yes
N(4B) C(5B) C(6B) 122.9(5) yes
N(4B) C(5B) C(51B) 117.4(5) yes
C(6B) C(5B) C(51B) 119.7(5) yes
C(5B) C(6B) C(7B) 121.4(4) yes
C(6B) C(7B) N(8B) 114.6(5) yes
C(6B) C(7B) C(71B) 127.4(4) yes
N(8B) C(7B) C(71B) 118.0(5) yes
N(1B) N(8B) C(3aB) 110.5(3) yes
N(1B) N(8B) C(7B) 127.3(4) yes
C(3aB) N(8B) C(7B) 122.2(4) yes
C(2C) N(1C) N(8C) 101.9(4) yes
N(1C) C(2C) N(3C) 116.2(4) yes
Cu N(3C) C(2C) 123.4(3) yes
Cu N(3C) C(3aC) 133.0(3) yes
C(2C) N(3C) C(3aC) 103.4(4) yes
N(3C) C(3aC) N(4C) 128.7(5) yes
N(3C) C(3aC) N(8C) 108.1(4) yes
N(4C) C(3aC) N(8C) 123.2(4) yes
C(3aC) N(4C) C(5C) 115.1(5) yes
N(4C) C(5C) C(6C) 122.9(4) yes
N(4C) C(5C) C(51C) 116.5(6) yes
C(6C) C(5C) C(51C) 120.6(6) yes
C(5C) C(6C) C(7C) 120.8(5) yes
C(6C) C(7C) N(8C) 115.2(6) yes
C(6C) C(7C) C(71C) 127.1(5) yes
N(8C) C(7C) C(71C) 117.7(4) yes
N(1C) N(8C) C(3aC) 110.5(4) yes
N(1C) N(8C) C(7C) 126.8(5) yes
C(3aC) N(8C) C(7C) 122.7(4) yes
O(1) Cl(1) O(2) 108.8(3) yes
O(1) Cl(1) O(3) 109.0(4) yes
O(1) Cl(1) O(4) 108.0(3) yes
O(2) Cl(1) O(3) 109.7(3) yes
O(2) Cl(1) O(4) 111.4(3) yes
O(3) Cl(1) O(4) 109.9(4) yes
O(5) Cl(2) O(6) 110.4(6) yes
O(5) Cl(2) O(7) 117.0(5) yes
O(5) Cl(2) O(8) 97.7(6) yes
O(6) Cl(2) O(7) 114.5(6) yes
O(6) Cl(2) O(8) 106.4(8) yes
O(7) Cl(2) O(8) 109.0(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu N(3A) 2.024(4) yes
Cu N(3B) 1.993(4) yes
Cu N(3C) 1.985(5) yes
Cu O(w1) 1.979(4) yes
Cu O(w2) 2.245(4) yes
N(1A) C(2A) 1.318(7) yes
N(1A) N(8A) 1.371(7) yes
C(2A) N(3A) 1.363(8) yes
N(3A) C(3aA) 1.340(6) yes
C(3aA) N(4A) 1.323(7) yes
C(3aA) N(8A) 1.365(7) yes
N(4A) C(5A) 1.336(7) yes
C(5A) C(6A) 1.403(9) yes
C(5A) C(51A) 1.490(10) yes
Cl(1) O(2) 1.421(4) yes
Cl(1) O(3) 1.420(6) yes
Cl(1) O(4) 1.411(6) yes
C(6A) C(7A) 1.352(9) yes
C(7A) N(8A) 1.369(6) yes
C(7A) C(71A) 1.480(10) yes
N(1B) C(2B) 1.313(6) yes
N(1B) N(8B) 1.374(6) yes
C(2B) N(3B) 1.352(7) yes
N(3B) C(3aB) 1.345(5) yes
C(3aB) N(4B) 1.334(7) yes
C(3aB) N(8B) 1.358(6) yes
N(4B) C(5B) 1.321(6) yes
C(5B) C(6B) 1.413(8) yes
C(5B) C(51B) 1.491(9) yes
C(6B) C(7B) 1.347(9) yes
C(7B) N(8B) 1.364(5) yes
Cl(2) O(5) 1.387(7) yes
Cl(2) O(6) 1.266(8) yes
Cl(2) O(7) 1.297(9) yes
C(7B) C(71B) 1.479(8) yes
N(1C) C(2C) 1.307(8) yes
N(1C) N(8C) 1.376(5) yes
C(2C) N(3C) 1.354(6) yes
N(3C) C(3aC) 1.347(6) yes
C(3aC) N(4C) 1.335(5) yes
C(3aC) N(8C) 1.361(7) yes
N(4C) C(5C) 1.339(7) yes
C(5C) C(6C) 1.400(10) yes
C(5C) C(51C) 1.480(8) yes
C(6C) C(7C) 1.355(7) yes
C(7C) N(8C) 1.355(7) yes
C(7C) C(71C) 1.500(10) yes
Cl(1) O(1) 1.419(5) yes
Cl(2) O(8) 1.390(10) yes
