A New Mononuclear Copper(II) Complex Containing Two Imidazolyl Moieties as Precursor of Self-Assembled and NiIICuIINiII Heterobimetallic Complexes
José M. Domínguez-Vera; Fernando Cámara; José M. Moreno; Enrique Colacio; Helen Stoeckli-Evans; Inorganic Chemistry 37 (1998) 3046–3050; doi:10.1021/ic971055d

data_4322828
_publ_contact_author
;
    J.M. Moreno
    Departamento de Qu\'imica Inorg\'anica.
    Facultad de Ciencias.
    Universidad de Granada
    18071-Granada
    SPAIN
;
_publ_contact_author_email       jmoreno@goliat.ugr.es
_publ_contact_author_fax         34-58-243322
_publ_contact_author_phone       34-58-243236
_publ_section_title
;
 A New Mononuclear Copper(II) Complex Containing Two Imidazolyl Moieties
 as Precursor of Self-Assembled and NiIICuIINiII Heterobimetallic
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3046
_journal_page_last               3050
_journal_paper_doi               10.1021/ic971055d
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        synthesis
_chemical_formula_sum            'C11 H11 Cu N6'
_chemical_formula_weight         290.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.132(12)
_cell_length_b                   14.927(6)
_cell_length_c                   8.629(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.25
_cell_measurement_theta_min      7.6
_cell_volume                     2335(2)
_computing_cell_refinement       'STADI4 (Stoe & Cie GmbH, Darmstadt, 1996)'
_computing_data_collection       'STADI4 (Stoe & Cie GmbH, Darmstadt, 1996)'
_computing_data_reduction        'X-RED (Stoe & Cie GmbH, Darmstadt, 1996)'
_computing_molecular_graphics    'PLATON/PLUTON (Spek, 1993)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe AED2 4-circle diffractometer'
_diffrn_measurement_method       2\Q/\w
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1528
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        4.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.786
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   'empirical - DIFABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.00015(6)
_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.169
_refine_ls_goodness_of_fit_obs   1.345
_refine_ls_hydrogen_treatment    'riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_restrained_S_obs      1.345
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_obs          0.0836
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+23.4040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1433
_refine_ls_wR_factor_obs         0.1244
_reflns_number_observed          936
_reflns_number_total             1528
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971055d_1.cif
_cod_data_source_block           complex2
_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 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+23.4040P] 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^)+(0.0000P)^2^+23.4040P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2335.5(21)
_cod_database_code               4322828