Low-dimensional compounds containing cyano groups. IV. Bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>^1^)(dicyanamido-κ<i>N</i>')copper(II) perchlorate and μ-dicyanamido-κ^2^<i>N</i>^1^:<i>N</i>^5^-bis[bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')copper(II)] triperchlorate ethanol hemisolvate, complexes with unusual dicyanamide coordination
Potočňák, Ivan; Burčák, Milan; Massa, Werner; Jäger, Lothar; Acta Crystallographica Section C 58 (2002) m523–m528; doi:10.1107/S0108270102015731

data_2012965
_publ_section_title
;Low-dimensional compounds containing cyano groups. IV.
 Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>^1^)(dicyanamido-\k<i>N</i>')copper(II)
 perchlorate and
 \m-dicyanamido-\k^2^<i>N</i>^1^:<i>N</i>^5^-bis[bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(II)]
 triperchlorate ethanol hemisolvate, complexes with unusual dicyanamide
 coordination
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m523
_journal_page_last               m528
_journal_paper_doi               10.1107/S0108270102015731
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C10 H8 N2)2 (C2 N3)] Cl O4'
_chemical_formula_moiety         'C22 H16 N7 Cu + , Cl O4 -'
_chemical_formula_sum            'C22 H16 Cl Cu N7 O4'
_chemical_formula_weight         541.41
_chemical_name_systematic
;
Bis(2,2'-bipyridine-\k^2^N,N')(dicyanamido-\kN')copper(II) perchlorate
;
_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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.7343(4)
_cell_length_b                   17.9450(9)
_cell_length_c                   28.7230(17)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      14.3
_cell_volume                     4502.0(4)
_computing_cell_refinement       'CELL in IPDS'
_computing_data_collection       'EXPOSE in IPDS (Stoe & Cie, 1999)'
_computing_data_reduction        'INTEGRATE in IPDS'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Stoe IPDS image-plate'
_diffrn_measurement_method       'D = 60mm, \f 0-200\%, \D\f 1.2\%, 1 min/rec'
_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  0.062
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            40361
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'indexed faces'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.050P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.084
_refine_ls_wR_factor_ref         0.091
_reflns_number_gt                3430
_reflns_number_total             5308
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1508.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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               2012965
_cod_database_fobs_code          2012965