#------------------------------------------------------------------------------
#$Date: 2022-09-14 17:31:13 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/09/1100988.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100988
loop_
_publ_author_name
'Maldonado, Carmen R.'
'Quirós, Miguel'
'Salas, Juan M.'
'Sánchez, M. Purificación'
_publ_section_title
;
 5,7-Dimethyl-1,2,4-triazolo[1,5-a]pyrimidinium
 tetrachlorocobaltate(II) monohydrate
;
_journal_coden_ASTM              ACSEBH
_journal_coeditor_code           YA6255
_journal_issue                   9
_journal_name_full
;
 Acta Crystallographica, Section E: Structure Reports Online
;
_journal_page_first              m1721
_journal_page_last               m1723
_journal_paper_doi               10.1107/S1600536805024633
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         '(C7 H9 N4 1+)2, Cl4 Co 2-, H2 O'
_chemical_formula_sum            'C14 H20 Cl4 Co N8 O'
_chemical_formula_weight         517.11
_chemical_name_systematic
;
5,7-dimethyl-1,2,4-triazolo-[1,5-a]pyrimidinium
tetrachlorocobaltate(II) monohydrate.
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.952(1)
_cell_angle_beta                 84.505(1)
_cell_angle_gamma                65.275(1)
_cell_formula_units_Z            2
_cell_length_a                   7.6369(4)
_cell_length_b                   8.5190(4)
_cell_length_c                   18.2777(9)
_cell_measurement_reflns_used    5772
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.2
_cell_volume                     1073.64(9)
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12624
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         222
_exptl_absorpt_coefficient_mu    1.32
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4866
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.04P)²+0.25P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.077
_refine_ls_wR_factor_ref         0.080
_reflns_number_gt                4217
_reflns_number_total             4866
_reflns_threshold_expression     I>2σ(I)
_cod_duplicate_entry             2206828
_cod_database_code               1100988
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.11422(3) 0.44963(3) 0.248561(13) 0.03963(9) Uani 1 1 d . . .
Cl1 Cl 0.00141(7) 0.64882(6) 0.33725(3) 0.05152(13) Uani 1 1 d . . .
Cl2 Cl 0.34565(7) 0.48632(7) 0.17064(3) 0.05223(13) Uani 1 1 d . . .
Cl3 Cl -0.12146(8) 0.46295(8) 0.17920(3) 0.06222(15) Uani 1 1 d . . .
Cl4 Cl 0.25025(11) 0.19090(7) 0.31175(3) 0.06899(18) Uani 1 1 d . . .
N1A N 0.3772(2) 0.7362(2) 0.00403(9) 0.0445(4) Uani 1 1 d . . .
C2A C 0.2741(3) 0.6835(2) -0.03184(11) 0.0455(4) Uani 1 1 d . . .
H2A H 0.3227 0.6178 -0.0730 0.055 Uiso 1 1 d R . .
N3A N 0.0906(2) 0.73306(19) -0.00317(9) 0.0424(3) Uani 1 1 d . . .
H3A H 0.0017 0.7113 -0.0196 0.051 Uiso 1 1 d R . .
C3aA C 0.0734(2) 0.8231(2) 0.05597(10) 0.0375(4) Uani 1 1 d . . .
N4A N -0.0789(2) 0.89762(19) 0.10141(9) 0.0420(3) Uani 1 1 d . . .
C5A C -0.0487(3) 0.9754(2) 0.15607(11) 0.0440(4) Uani 1 1 d . . .
C51A C -0.2146(3) 1.0602(3) 0.21017(13) 0.0600(6) Uani 1 1 d . . .
H51A H -0.3298 1.1240 0.1846 0.072 Uiso 1 1 d R . .
H52A H -0.1877 1.1377 0.2376 0.072 Uiso 1 1 d R . .
H53A H -0.2328 0.9735 0.2433 0.072 Uiso 1 1 d R . .
C6A C 0.1319(3) 0.9785(2) 0.16388(11) 0.0467(4) Uani 1 1 d . . .
H6A H 0.1460 1.0338 0.2031 0.056 Uiso 1 1 d R . .
C7A C 0.2853(3) 0.9025(2) 0.11524(11) 0.0434(4) Uani 1 1 d . . .
C71A C 0.4817(3) 0.8951(3) 0.11745(14) 0.0605(6) Uani 1 1 d . . .
H71A H 0.5717 0.7766 0.1246 0.073 Uiso 1 1 d R . .
H72A H 0.4844 0.9597 0.1574 0.073 Uiso 1 1 d R . .
H73A H 0.5167 0.9434 0.0719 0.073 Uiso 1 1 d R . .
N8A N 0.2486(2) 0.82536(18) 0.05973(8) 0.0377(3) Uani 1 1 d . . .
N1B N 0.4223(3) 0.2049(2) 0.54414(10) 0.0509(4) Uani 1 1 d . . .
C2B C 0.3349(3) 0.2344(3) 0.48328(11) 0.0518(5) Uani 1 1 d . . .
H2B H 0.3406 0.1463 0.4552 0.062 Uiso 1 1 d R . .
N3B N 0.2361(2) 0.4043(2) 0.46483(9) 0.0507(4) Uani 1 1 d . . .
H3B H 0.1699 0.4480 0.4269 0.061 Uiso 1 1 d R . .
C3aB C 0.2623(3) 0.4920(2) 0.51784(10) 0.0434(4) Uani 1 1 d . . .
N4B N 0.1948(3) 0.6608(2) 0.52371(9) 0.0516(4) Uani 1 1 d . . .
C5B C 0.2455(3) 0.7079(3) 0.58343(11) 0.0514(5) Uani 1 1 d . . .
C51B C 0.1717(4) 0.8983(3) 0.59242(15) 0.0736(7) Uani 1 1 d . . .
H51B H 0.0565 0.9367 0.6246 0.088 Uiso 1 1 d R . .
H52B H 0.2690 0.9214 0.6130 0.088 Uiso 1 1 d R . .
H53B H 0.1435 0.9590 0.5452 0.088 Uiso 1 1 d R . .
C6B C 0.3597(3) 0.5869(3) 0.63552(11) 0.0507(5) Uani 1 1 d . . .
H6B H 0.3912 0.6264 0.6760 0.061 Uiso 1 1 d R . .
C7B C 0.4265(3) 0.4134(3) 0.62791(11) 0.0461(4) Uani 1 1 d . . .
C71B C 0.5435(4) 0.2725(3) 0.67934(13) 0.0646(6) Uani 1 1 d . . .
H71B H 0.5600 0.3210 0.7223 0.078 Uiso 1 1 d R . .
H72B H 0.4791 0.1979 0.6936 0.078 Uiso 1 1 d R . .
H73B H 0.6676 0.2071 0.6554 0.078 Uiso 1 1 d R . .
N8B N 0.3753(2) 0.37010(19) 0.56583(8) 0.0407(3) Uani 1 1 d . . .
O1W O 0.2132(2) 0.3126(2) 0.04297(9) 0.0669(5) Uani 1 1 d D . .
H11W H 0.324(2) 0.298(3) 0.0241(12) 0.080 Uiso 1 1 d D . .
H12W H 0.195(3) 0.359(3) 0.0834(8) 0.080 Uiso 1 1 d D . .
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2021-10-23T22:30:00+03:00
'Updated bibliographic information.'
