<i>trans</i>-Bis(cyanamidonitrato-<i>N</i>:<i>O</i>)bis(imidazole-<i>N</i>^3^)copper(II), [Cu(CN~3~O~2~)~2~(C~3~H~4~N~2~)~2~]
Kožíšek, Jozef; Jesús García Díaz; Mária Hvastijová; Lothar Jäger; Acta Crystallographica Section C 53 (1997) 703–705; doi:10.1107/S010827019700111X

data_2006232
_publ_section_title
;<i>trans</i>-Bis(cyanamidonitrato-<i>N</i>:<i>O</i>)bis(imidazole-<i>N</i>^3^)copper(II),
 [Cu(CN~3~O~2~)~2~(C~3~H~4~N~2~)~2~]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              703
_journal_page_last               705
_journal_paper_doi               10.1107/S010827019700111X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Cu (C N3 O2)2 (C3 H4 N2)2 ]'
_chemical_formula_sum            'C8 H8 Cu N10 O4'
_chemical_formula_weight         371.76
_chemical_name_systematic
;
Bis(cyanamidonitrate)bis(imidazole) copper(II) complex,
C~8~H~8~N~10~O~4~Cu~1~
;
_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                 96.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.797(2)
_cell_length_b                   13.558(6)
_cell_length_c                   7.217(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.4
_cell_measurement_theta_min      5.0
_cell_volume                     660.7(4)
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
'SHELXS86 (Sheldrick, 1990) (Patterson methods)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'SYNTEX P2~1~'
_diffrn_measurement_method       \q/2\q
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2363
_diffrn_reflns_theta_max         32.01
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type
'empirical via \y-scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.45
_refine_ls_extinction_coef       0.009(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.975
_refine_ls_goodness_of_fit_obs   1.174
_refine_ls_hydrogen_treatment    'H atoms riding on C or N atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_restrained_S_obs      1.174
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_obs          .0359
_refine_ls_shift/esd_max         -0.03
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s^2^(Fo^2^)+(0.0525P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1020
_refine_ls_wR_factor_obs         .0963
_reflns_number_observed          1227
_reflns_number_total             1937
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1302.cif
_cod_data_source_block           je09
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[s^2^(Fo^2^)+(0.0525P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0525P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006232