Modulating topologies and magnetic properties of coordination polymers using 2,2′-bipyridine and 5-aminodiacetic isophthalic acid as ligands
Walsh, David P.; Clérac, Rodolphe; Hearns, Nigel G. R.; Kruger, Paul E.; Schmitt, Wolfgang; CrystEngComm 11 (2009) 1666–; doi:10.1039/b902010a

data_7200979
_publ_section_title
;
 Modulating topologies and magnetic properties of coordination polymers
 using 2,2&#x2032;-bipyridine and 5-aminodiacetic isophthalic acid as
 ligands
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1666
_journal_paper_doi               10.1039/b902010a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C22 H29 N3 Ni2 O15'
_chemical_formula_weight         692.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.193(2)
_cell_angle_beta                 106.046(2)
_cell_angle_gamma                107.178(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0968(10)
_cell_length_b                   12.1101(12)
_cell_length_c                   12.5860(13)
_cell_measurement_reflns_used    207
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.67
_cell_volume                     1330.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14632
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         4816
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0285
_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^+0.5865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                4357
_reflns_number_total             4816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902010a.txt
_cod_data_source_block           dwni2b
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7200979