Nucleophilic addition reaction in coordinated non-linear pseudohalides : Experimental Charge Density Analysis in trans-bis(cyanamidonitrato-N:O) bis(imidazole-N^3^) copper(II) complex.
Kožíšek, Jozef; Hansen, Niels, K.; Fuess, Hartmut; Acta Crystallographica, Section B 58 (2002) 463–470; doi:10.1107/S0108768102002410

data_2103103
_publ_section_title
;
 Nucleophilic addition reaction in coordinated non-linear pseudohalides :
 Experimental Charge Density Analysis in trans-bis(cyanamidonitrato-N:O)
 bis(imidazole-N^3^) copper(II) complex.
;
_journal_date_accepted           2002-02-05
_journal_date_recd_electronic    2001-10-02
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              463
_journal_page_last               470
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768102002410
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C8 H8 Cu N10 O4'
_chemical_formula_weight         371.7618
_chemical_name_common
'trans-bis(cyanamidonitrato-N:O)bis(imidazole-N3) 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'
_atom_type_scat_source
'International Tables Vol. IV Tables 2.2B and 2.3.1'
_audit_creation_method           'manual editing'
_cell_angle_alpha                90.000
_cell_angle_beta                 97.821(11)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   7.1248(7)
_cell_length_b                   13.600(3)
_cell_length_c                   6.7973(9)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      25.50
_cell_volume                     652.49(16)
_computing_cell_refinement       'Stoe & Cie, (1991)'
_computing_data_collection       'Stoe & Cie, (1991)'
_computing_data_reduction        'Stoe & Cie, (1991)'
_computing_molecular_graphics
'Brandenburg, (1998) & Koritsanszky et al, (1995)'
_computing_publication_material  'Koritsanszky et al, (1995)'
_computing_structure_refinement  'Koritsanszky et al, (1995)'
_computing_structure_solution    'Koritsanszky et al, (1995)'
_diffrn_measurement_device       'STOE STADI4 diffractometer'
_diffrn_measurement_method       '\w scans '
_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  0.016
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14953
_diffrn_reflns_theta_max         45.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  0.7059
_exptl_absorpt_correction_T_min  0.5518
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Stoe & Cie, 1997)'
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       0.08353
_refine_ls_extinction_method     'B-C type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.42
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     247
_refine_ls_number_reflns         10694
_refine_ls_R_factor_gt           0.0156
_refine_ls_shift/su_max          0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0166
_reflns_number_gt                10694
_reflns_number_total             5382
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             2103095
_cod_data_source_file            an0592.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc' 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_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_database_code               2103103