Structure of diaquatris(5,7-dimethyl[1,2,4]triazolo[1,5-<i>a</i>]pyrimidine-<i>N</i>^3^)copper(II) perchlorate dihydrate
Salas, J.-M.; Romero, M.-A.; Enrique, C.; Sirera, R.; Faure, R.; Acta Crystallographica Section C 49 (1993) 1902–1905; doi:10.1107/S0108270193004196

data_2001202
_publ_section_title
;Structure of
 diaquatris(5,7-dimethyl[1,2,4]triazolo[1,5-<i>a</i>]pyrimidine-<i>N</i>^3^)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       \w-5/3\q
_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/\s^2^(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