5,7-Dimethyl-1,2,4-triazolo[1,5-a]pyrimidinium tetrachlorocobaltate(II) monohydrate
Maldonado, Carmen R.; Quirós, Miguel; Salas, Juan M.; Sánchez, M. Purificación; Acta Crystallographica, Section E: Structure Reports Online 61 (2005) m1721–m1723; doi:10.1107/S1600536805024633

data_2206828
_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         '2C7 H9 N4 +, 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.9520(10)
_cell_angle_beta                 84.5050(10)
_cell_angle_gamma                65.2750(10)
_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)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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_full        27.0
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0
_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   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.36
_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/[\s^2^(Fo^2^)+(0.04P)^2^+0.25P] where P = (Fo^2^+2Fc^2^)/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>2\s(I)
_cod_data_source_file            ya6255.cif
_cod_database_code               2206828