<i>catena</i>-Poly[[bis(1,1'-butane-1,4-diyldiimidazole-κ<i>N</i>^3^)nickel(II)]-μ-1,1'-butane-1,4-diyldiimidazole-κ^2^<i>N</i>^3^:<i>N</i>^3'^], a one-dimensional coordination polymer
Guang-Bo Che; Hong Liu; Chun-Bo Liu; Bo Liu; Acta Crystallographica Section E 62 (2006) m286–m288; doi:10.1107/S1600536806000900

data_2208071
_publ_section_title
;<i>catena</i>-Poly[[bis(1,1'-butane-1,4-diyldiimidazole-\k<i>N</i>^3^)nickel(II)]-\m-1,1'-butane-1,4-diyldiimidazole-\k^2^<i>N</i>^3^:<i>N</i>^3'^],
 a one-dimensional coordination polymer
;
_journal_coeditor_code           HB6307
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m286
_journal_page_last               m288
_journal_paper_doi               10.1107/S1600536806000900
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (N C S)2 (C10 H14 N4)2]'
_chemical_formula_moiety         'C22 H28 N10 Ni S2'
_chemical_formula_sum            'C22 H28 N10 Ni S2'
_chemical_formula_weight         555.37
_chemical_name_systematic
;
catena-Poly[[bis(1,1'-butane-1,4-diyldiimidazole-\kN^3^)nickel(II)]-\m-
1,1'-butane-1,4-diyldiimidazole-\k^2^N^3^:N^3'^]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.073(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9269(4)
_cell_length_b                   9.6590(5)
_cell_length_c                   14.4390(8)
_cell_measurement_reflns_used    6670
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.28
_cell_volume                     1244.78(11)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT '
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 9.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6670
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.766P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                1766
_reflns_number_total             2197
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6307.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208071
_cod_database_fobs_code          2208071