<i>catena</i>-Poly[[(2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')(tricyanomethanido-κ<i>N</i>)nickel(II)]-μ-tricyanomethanido]
Luo, Jun; Zhang, Xin-Rong; Dai, Wei-Quan; Cui, Li-Li; Liu, Bao-Shu; Acta Crystallographica Section E 64 (2008) m1322–m1323; doi:10.1107/S1600536808030377

data_2219562
_publ_section_title
<i>catena</i>-Poly[[(2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')(tricyanomethanido-\k<i>N</i>)nickel(II)]-\m-tricyanomethanido]
_journal_coeditor_code           DN2372
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1322
_journal_page_last               m1323
_journal_paper_doi               10.1107/S1600536808030377
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C4 N3)2 (C15 H11 N3)]'
_chemical_formula_moiety         'C46 H22 N18 Ni2'
_chemical_formula_sum            'C46 H22 N18 Ni2'
_chemical_formula_weight         944.24
_chemical_name_systematic
;
<i>catena</i>-Poly[[(2,2':6',2''-
terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')(tricyanomethanido-
\k<i>N</i>)nickel(II)]-\m-tricyanomethanido]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.762(4)
_cell_angle_beta                 90.110(4)
_cell_angle_gamma                97.572(5)
_cell_formula_units_Z            2
_cell_length_a                   8.410(3)
_cell_length_b                   15.581(5)
_cell_length_c                   16.816(5)
_cell_measurement_reflns_used    944
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.541
_cell_measurement_theta_min      2.620
_cell_volume                     2179.5(12)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10952
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.8742
_exptl_absorpt_correction_T_min  0.8372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pale-purple
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.2733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                6799
_reflns_number_total             9204
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2372.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_original_cell_volume        2179.4(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2219562
_cod_database_fobs_code          2219562