Bis(2,2'-bipyridine-<i>N</i>,<i>N</i>')(isocyanato-<i>N</i>)copper(II) Tricyanomethanide
Potočňák, Ivan; Dunaj-Jurčo, Michal; Mikloš, Dušan; Jäger, Lothar; Acta Crystallographica Section C 54 (1998) 313–315; doi:10.1107/S0108270197014510

data_2007097
_publ_section_title
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 Bis(2,2'-bipyridine-<i>N</i>,<i>N</i>')(isocyanato-<i>N</i>)copper(II)
 Tricyanomethanide
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              313
_journal_page_last               315
_journal_paper_doi               10.1107/S0108270197014510
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (N1 C1 O1)(C10 H8 N2)2] (C4 N3)'
_chemical_formula_moiety         '[Cu(C~10~H~8~N~2~)~2~(NCO)]^+^[C(CN)~3~]^-^'
_chemical_formula_structural     '[Cu(C~10~H~8~N~2~)~2~(NCO)]^+^[C(CN)~3~]^-^'
_chemical_formula_sum            'C25 H16 Cu N8 O'
_chemical_formula_weight         508.00
_chemical_name_systematic
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(Isocyanato)bis(2,2'-bipyridine)copper(II) Tricyanomethanide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                84.72(3)
_cell_angle_beta                 85.00(3)
_cell_angle_gamma                68.74(3)
_cell_formula_units_Z            2
_cell_length_a                   8.955(4)
_cell_length_b                   9.702(5)
_cell_length_c                   14.003(5)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.26
_cell_measurement_theta_min      4.16
_cell_volume                     1127.1(9)
_computing_cell_refinement       'SYNTEX P2~1~ software'
_computing_data_collection       'SYNTEX P2~1~ 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    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Syntex P2~1~'
_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     0.71073
_diffrn_reflns_av_sigmaI/netI    0.2482
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4337
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            turquoise
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      1.4840(10)
_exptl_crystal_density_method    'flotation in CCl~4~/benzene'
_exptl_crystal_description       prism
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.583
_refine_ls_goodness_of_fit_ref   0.691
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.586
_refine_ls_R_factor_all          0.163
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0573P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.100
_refine_ls_wR_factor_ref         0.070
_reflns_number_gt                1751
_reflns_number_total             4337
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1256.cif
_cod_data_source_block           bt41ac
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0573P)^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^)+(0.0573P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2007097