Syntheses and Crystal Structures of Metal Complexes with 2,2'-Biimidazole-like Ligand and Chloride: Investigation of X-H···Cl (X = N, O, and C) Hydrogen Bonding and Cl-π (imidazolyl) Interactions
Zhong, Yong-Rui; Cao, Man-Li; Mo, Hao-Jun; Ye, Bao-Hui; Crystal Growth & Design 8 (2008) 2282–2290; doi:10.1021/cg700980v

data_4519517
_publ_section_title
;
 Syntheses and Crystal Structures of Metal Complexes with
 2,2'-Biimidazole-like Ligand and Chloride: Investigation of
 X-H&#x00B7;&#x00B7;&#x00B7;Cl (X = N, O, and C) Hydrogen Bonding and
 Cl-\p (imidazolyl) Interactions
;
_journal_coden_ASTM              CGDEFU
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2282
_journal_page_last               2290
_journal_paper_doi               10.1021/cg700980v
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C70 H48 Cl2 N20 Ni2'
_chemical_formula_weight         1357.56
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                 94.049(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0015(12)
_cell_length_b                   19.2866(18)
_cell_length_c                   25.606(2)
_cell_measurement_reflns_used    17309
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.15
_cell_volume                     6404.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'phi and omega scans'
_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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17309
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.9574
_exptl_absorpt_correction_T_min  0.8981
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                3396
_reflns_number_total             6226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700980v-file003.cif
_cod_data_source_block           complex_4
_cod_original_cell_volume        6404.9(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4519517