Ni(bipy)~2~Ni(CN)~4~, a new type of one-dimensional square tetracyano complex
Juraj Černák; Abboud, Khalil A.; Acta Crystallographica Section C 56 (2000) 783–785; doi:10.1107/S0108270100004996

data_2011177
_publ_section_title
;
 Ni(bipy)~2~Ni(CN)~4~, a new type of one-dimensional square tetracyano
 complex
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              783
_journal_page_last               785
_journal_paper_doi               10.1107/S0108270100004996
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ni2 (C N)4 (C10 H8 N2)2]'
_chemical_formula_moiety         'C24 H16 N8 Ni2'
_chemical_formula_sum            'C24 H16 N8 Ni2'
_chemical_formula_weight         533.87
_chemical_name_systematic
;
catena-poly[[bis(2,2'-bipyridyl-1\k^2^N,N')-\m-cyano-1:2\k^2^N:C-dicyano-
2\k^2^C-dinickel(II)]-\m-cyano-C:N]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0670(10)
_cell_length_b                   10.1759(7)
_cell_length_c                   15.7550(10)
_cell_measurement_reflns_used    3962
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     2255.2(3)
_computing_cell_refinement       'SMART (Bruke, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT and SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1998)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'SMART platform/CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .056
_diffrn_reflns_av_sigmaI/netI    .0395
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13421
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_T_max  .911
_exptl_absorpt_correction_T_min  .684
_exptl_absorpt_correction_type   'face-indexed (Gaussian)'
_exptl_crystal_colour            'light violet'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelets
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          .19
_exptl_crystal_size_mid          .19
_exptl_crystal_size_min          .06
_refine_diff_density_max         1.186
_refine_diff_density_min         -.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          .090
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0754P)^2^+1.2512P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .142
_reflns_number_gt                1498
_reflns_number_total             2591
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1357.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2011177
_cod_database_fobs_code          2011177