Redetermination of a Copper(II) Complex of Violuric Acid
Tamaki, K.; Okabe, N.; Acta Crystallographica Section C 52 (1996) 1125–1127; doi:10.1107/S0108270195015496

data_2004849
_publ_section_title
;
 Redetermination of a Copper(II) Complex of Violuric Acid
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1125
_journal_page_last               1127
_journal_paper_doi               10.1107/S0108270195015496
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu1 (C4 H2 N3 O4)2 (H2 O1)2], 2H2 O1'
_chemical_formula_moiety         'Cu(II) [(C4 H2 N3 O4)2 (H2 O)2], 2H2 O'
_chemical_formula_sum            'C8 H12 Cu N6 O12'
_chemical_formula_weight         447.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                82.05(2)
_cell_angle_beta                 79.38(2)
_cell_angle_gamma                76.88(2)
_cell_formula_units_Z            1
_cell_length_a                   5.177(2)
_cell_length_b                   6.4100(10)
_cell_length_c                   11.862(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      21.35
_cell_measurement_theta_min      17.05
_cell_volume                     374.88(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SHELX86 (Sheldrick, 1985) and DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1888
_diffrn_reflns_theta_max         27.55
_diffrn_standards_decay_%        1.70
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  117
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.53
_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1314
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1314
_reflns_number_total             1733
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bm1036.cif
_cod_data_source_block           CuViol
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        374.9(2)
_cod_original_formula_sum        'C8 H12 N6 O12 Cu1'
_cod_database_code               2004849