Supramolecular Behavior of an Isomorphous Series of Five Bis(2-methylimidazolium 2,6-dicarboxypyridine) M(II) Complexes
MacDonald, John C.; Luo, Tzy-Jiun M.; Palmore, G. Tayhas R.; Crystal Growth & Design 4 (2004) 1203–; doi:10.1021/cg049974j

data_4505438
_publ_section_title
;
 Supramolecular Behavior of an Isomorphous Series of Five
 Bis(2-methylimidazolium 2,6-dicarboxypyridine) M(II) Complexes
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1203
_journal_paper_doi               10.1021/cg049974j
_journal_volume                  4
_journal_year                    2004
_chemical_formula_sum            'C22 H20 N6 Ni O8'
_chemical_formula_weight         555.15
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 116.6910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8260(5)
_cell_length_b                   8.2955(3)
_cell_length_c                   13.0456(5)
_cell_measurement_temperature    90(2)
_cell_volume                     1143.43(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3580
_diffrn_reflns_theta_full        31.49
_diffrn_reflns_theta_max         31.49
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.8678
_exptl_absorpt_correction_T_min  0.7118
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0242
_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^)+(0.0450P)^2^+0.4050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                3427
_reflns_number_total             3580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049974jsi20040109_093249.cif
_cod_data_source_block           tl32
_cod_database_code               4505438