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_4309939
_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            'C44 H28 N4 Ni3 O12'
_chemical_formula_weight         980.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   9.6254(18)
_cell_length_b                   17.980(3)
_cell_length_c                   25.131(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4349.3(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26110
_diffrn_reflns_theta_full        28.73
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0324P)^2^+2.2576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                3831
_reflns_number_total             5237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050644dsi20050426_020950_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        4349.1(14)
_cod_database_code               4309939