Bis(cupferronato)copper(II), [Cu(C~6~H~5~N~2~O~2~)~2~]
Elerman, Y.; Atakol, O.; Svoboda, I.; Geselle, M.; Acta Crystallographica Section C 51 (1995) 1520–1522; doi:10.1107/S0108270195002770

data_2003791
_publ_contact_author
;
Marcus Geselle
Strukturforschung, FB Materialwissenschaft
Technische Hochschule Darmstadt, Petersenstr. 20
64287 Darmstadt, Germany
;
_publ_section_title
;
 Bis(cupferronato)copper(II), [Cu(C~6~H~5~N~2~O~2~)~2~]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1520
_journal_page_last               1522
_journal_paper_doi               10.1107/S0108270195002770
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '[Cu (C6 H5 N2 O2)2 ]'
_chemical_formula_structural     '(C6 H5 N2 O2)2 Cu'
_chemical_formula_sum            'C12 H10 Cu N4 O4'
_chemical_formula_weight         337.78
_chemical_name_common
;
 bis-cupferronato copper(II)
;
_chemical_name_systematic
;
bis-(N-nitroso-N-phenylhydroxylaminato) copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4180(10)
_cell_length_b                   5.6760(10)
_cell_length_c                   13.403(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      13.27
_cell_measurement_theta_min      4.71
_cell_volume                     638.15(17)
_computing_cell_refinement
'Enraf-Nonius Structure Determination Package'
_computing_data_collection
'Enraf-Nonius Structure Determination Package (Frenz, 1985)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      300(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 '
_diffrn_measurement_method       '\q/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2229
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        3.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.8717
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.308
_refine_ls_goodness_of_fit_obs   2.558
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.308
_refine_ls_restrained_S_obs      2.558
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_obs          0.0292
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0632
_refine_ls_wR_factor_obs         0.0617
_reflns_number_observed          888
_reflns_number_total             1116
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hu1103.cif
_cod_data_source_block           el20
_cod_original_cell_volume        638.1(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003791