Low-dimensional compounds containing cyano groups. II. <i>catena</i>-Poly[[(2,2'-bipyridine-κ^2^<i>N</i>:<i>N</i>')(dicyanamido-κ<i>N</i>)copper(II)]-μ-dicyanamido-κ^2^<i>N</i>:<i>N</i>']
Potočňák, Ivan; Burčák, Milan; Wagner, Christoph; Jäger, Lothar; Acta Crystallographica Section C 58 (2002) m327–m329; doi:10.1107/S0108270102006625

data_2012762
_publ_section_title
;Low-dimensional compounds containing cyano groups. II.
 <i>catena</i>-Poly[[(2,2'-bipyridine-\k^2^<i>N</i>:<i>N</i>')(dicyanamido-\k<i>N</i>)copper(II)]-\m-dicyanamido-\k^2^<i>N</i>:<i>N</i>']
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m327
_journal_page_last               m329
_journal_paper_doi               10.1107/S0108270102006625
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C10 H8 N2) (C2 N3)2]'
_chemical_formula_moiety         'C14 H8 Cu N8'
_chemical_formula_sum            'C14 H8 Cu N8'
_chemical_formula_weight         351.82
_chemical_name_systematic
;
catena-Poly[[(2,2'-bipyridine-\k^2^N:N')(dicyanamide-\kN)copper(II)]-
\m-dicyanamide-\k^2^N:N']
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 113.85(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6495(18)
_cell_length_b                   17.118(4)
_cell_length_c                   10.568(2)
_cell_measurement_reflns_used    7754
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     1431.1(6)
_computing_cell_refinement       'CELL in IPDS (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE in IPDS (Stoe & Cie, 1999)'
_computing_data_reduction        'INTEGRATE in IPDS (Stoe & Cie, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f scan'
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.021
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5294
_diffrn_reflns_theta_full        25.87
_diffrn_reflns_theta_max         25.87
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACE in IPDS (Stoe & Cie, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.39
_refine_ls_abs_structure_details '(Flack, 1983), 1224 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.012(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_gt           0.023
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.6066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.060
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                2434
_reflns_number_total             2491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1106.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_original_cell_volume        1431.1(5)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2012762
_cod_database_fobs_code          2012762