Bis(3-acetylamino-1,2,4-triazole-<i>O</i>,<i>N</i>^4^)bis(nitrato-<i>O</i>)copper(II)
Virovets, Alexander V.; Naumov, Dmitry Yu.; Lavrenova, Ludmila G.; Bushuev, Mark B.; Acta Crystallographica Section C 55 (1999) IUC9900059–; doi:10.1107/S0108270199099357

data_2008612
_publ_section_title
Bis(3-acetylamino-1,2,4-triazole-<i>O</i>,<i>N</i>^4^)bis(nitrato-<i>O</i>)copper(II)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900059
_journal_paper_doi               10.1107/S0108270199099357
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu (N O3)2 (C4 H6 N4 O)2]'
_chemical_formula_moiety         'Cu, (C4 H6 N4 O)2, 2(N O3)'
_chemical_formula_sum            'C8 H12 Cu N10 O8'
_chemical_formula_weight         439.82
_chemical_name_common            none
_chemical_name_systematic
;
Bis(3-acetylamino-1,2,4-triazole-O,N^4^) dinitratocopper (II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'X-RED  (Stoe, 1999b)'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.008(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1525(5)
_cell_length_b                   7.9948(5)
_cell_length_c                   12.7269(6)
_cell_measurement_reflns_used    108
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.8
_cell_measurement_theta_min      15.1
_cell_volume                     788.87(8)
_computing_cell_refinement       'STADI4 (Stoe, 1999a)'
_computing_data_collection       'STADI4 (Stoe, 1999a)'
_computing_data_reduction        'X-RED  (Stoe, 1999b)'
_computing_structure_refinement  SHELX97
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Stoe Stadi-4 four-circle'
_diffrn_measurement_method
;
Scan width (\w) = 1.15-1.35, scan ratio 2\q:\w = 1.00
I(Net) and \s(I) calculated according to Blessing (1987)
;
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2564
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6103
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED  (Stoe, 1999b)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.727
_refine_ls_extinction_coef       0.004(2)
_refine_ls_extinction_method     SHELX97
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.3719P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                2047
_reflns_number_total             2306
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0112.cif
_cod_data_source_block           qa0112
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008612