Influence of the Reaction Temperature and pH on the Coordination Modes of the 1,4-Benzenedicarboxylate (BDC) Ligand: A Case Study of the NiII(BDC)/2,2'-Bipyridine System
Yong Bok Go; Xiqu Wang; Ekaterina V. Anokhina; Allan J. Jacobson; Inorganic Chemistry 44 (2005) 8265–8271; doi:10.1021/ic050644d

data_4309937
_publ_section_title
;
Influence of the Reaction Temperature and pH on the Coordination Modes of
the 1,4-Benzenedicarboxylate (BDC) Ligand: A Case Study of the
NiII(BDC)/2,2'-Bipyridine System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8265
_journal_page_last               8271
_journal_paper_doi               10.1021/ic050644d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C28 H24 N4 Ni O6'
_chemical_formula_weight         571.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.266(2)
_cell_length_b                   10.6915(15)
_cell_length_c                   17.171(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2619.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15699
_diffrn_reflns_theta_full        28.73
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0430P)^2^+1.0206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                2619
_reflns_number_total             3189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050644dsi20050426_020950_1.cif
_cod_data_source_block           5
_cod_original_cell_volume        2618.9(6)
_cod_database_code               4309937