Addition of Methanol to Copper(II)-Coordinated Dicyanonitrosomethanide: (3-Amino-3-methoxy-2-nitrosoacrylonitrilato-<i>N</i>^2^,<i>N</i>^3^)(bipyridine-<i>N</i>,<i>N</i>')(dicyanamido-<i>N</i>)copper(II)
Dunaj-Jurčo, M.; Mikloš, D.; Potočňák, I.; Jäger, L.; Acta Crystallographica Section C 52 (1996) 2409–2412; doi:10.1107/S0108270196009766

data_2005524
_publ_section_title
;Addition of Methanol to Copper(II)-Coordinated Dicyanonitrosomethanide:
 (3-Amino-3-methoxy-2-nitrosoacrylonitrilato-<i>N</i>^2^,<i>N</i>^3^)(bipyridine-<i>N</i>,<i>N</i>')(dicyanamido-<i>N</i>)copper(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2409
_journal_page_last               2412
_journal_paper_doi               10.1107/S0108270196009766
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '[Cu(C4 H4 N3 O2)(C2 N3)(C10 H8 N2)]'
_chemical_formula_structural     '[Cu(C4 H4 N3 O2)(C2 N3)(C10 H8 N2)]'
_chemical_formula_sum            'C16 H12 Cu N8 O2'
_chemical_formula_weight         411.88
_chemical_name_systematic
;
(3-amidyl-3-metoxy-2-nitroso-acrylonitrile)-bipyridine-
dicyanamidecopper(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           SHELXL
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 91.22(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   9.1800(9)
_cell_length_b                   7.3440(7)
_cell_length_c                   25.385(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.60
_cell_measurement_theta_min      5.55
_cell_volume                     1711.0(3)
_computing_cell_refinement       'SYNTEX P21 software'
_computing_data_collection       'SYNTEX P21 software'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'XFPS (Pavel\<c\'ik, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~ diffractometer'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            3189
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      1.579
_exptl_crystal_density_method    'flotation in benzene-bromoform'
_exptl_crystal_description       prism
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.929
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         2983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_obs          0.0436
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0475P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1078
_refine_ls_wR_factor_obs         0.0905
_reflns_number_observed          1675
_reflns_number_total             3002
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1203.cif
_cod_data_source_block           bb2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0475P)^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^)+(0.0475P)^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/n'
_cod_database_code               2005524