Di-μ-chlorido-bis[chlorido(4'-<i>p</i>-tolyl-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')nickel(II)]: a supramolecular system constructed by C—H···Cl interactions
Chen, Ying-Lin; Li, Ben-Zhen; Yang, Ping; Wu, Jian-Zhong; Acta Crystallographica Section C 65 (2009) m238–m240; doi:10.1107/S0108270109018812

data_2017164
_publ_section_title
;Di-\m-chlorido-bis[chlorido(4'-<i>p</i>-tolyl-2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')nickel(II)]:
 a supramolecular system constructed by C---H&#x00B7;&#x00B7;&#x00B7;Cl
 interactions
;
_journal_coeditor_code           DN3115
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m238
_journal_page_last               m240
_journal_paper_doi               10.1107/S0108270109018812
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni2 Cl4 (C22 H17 N3)2]'
_chemical_formula_moiety         'C44 H34 Cl4 N6 Ni2'
_chemical_formula_sum            'C44 H34 Cl4 N6 Ni2'
_chemical_formula_weight         905.99
_chemical_name_systematic
;
Di-\m-chlorido-bis[chlorido(4'-<i>p</i>-tolyl-2,2':6',2''-terpyridine-\
\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')nickel(II)]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.2218(11)
_cell_length_b                   12.7866(10)
_cell_length_c                   10.8659(8)
_cell_measurement_reflns_used    2108
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.16
_cell_volume                     1931.2(3)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'APEX2 (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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10824
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_T_max  0.7818
_exptl_absorpt_correction_T_min  0.5935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0369
_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^)+(0.026P)^2^+0.0718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                2507
_reflns_number_total             3965
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3115.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017164
_cod_database_fobs_code          2017164