Hexakis(1<i>H</i>-imidazole-κ<i>N</i>^3^)nickel(II) bis(3-thienylacetate)
Song, Wen-Dong; Ji, Li-Li; Wang, Hao; Acta Crystallographica Section E 64 (2008) m550–; doi:10.1107/S1600536808006363

data_2218001
_publ_section_title
;
 Hexakis(1<i>H</i>-imidazole-\k<i>N</i>^3^)nickel(II)
 bis(3-thienylacetate)
;
_journal_coeditor_code           SG2218
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m550
_journal_paper_doi               10.1107/S1600536808006363
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni (C3 H4 N2)6] (C6 H5 O2 S)2'
_chemical_formula_moiety         'C18 H24 N12 Ni 2+, 2(C6 H5 O2 S -)'
_chemical_formula_sum            'C30 H34 N12 Ni O4 S2'
_chemical_formula_weight         749.52
_chemical_name_systematic
;
Hexakis(1<i>H</i>-imidazole-\kN^3^)nickel(II) bis(3-thienylacetate)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.6960(10)
_cell_angle_beta                 88.380(2)
_cell_angle_gamma                80.157(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2483(3)
_cell_length_b                   9.8529(3)
_cell_length_c                   19.6365(6)
_cell_measurement_reflns_used    5680
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.36
_cell_volume                     1755.30(10)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13333
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.04
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.9245
_exptl_absorpt_correction_T_min  0.8685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7140
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.8694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                5337
_reflns_number_total             7140
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2218.cif
_cod_data_source_block           I
_cod_original_cell_volume        1755.30(9)
_cod_database_code               2218001
_cod_database_fobs_code          2218001