Thermodynamics, Optical Properties, and Coordination Modes of Np(V) with Dipicolinic Acid
Guoxin Tian; Linfeng Rao; Simon J. Teat; Inorganic Chemistry 48 (2009) 10158–10164; doi:10.1021/ic9011185

data_4303458
_publ_section_title
;
Thermodynamics, Optical Properties, and Coordination Modes of Np(V) with
Dipicolinic Acid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10158
_journal_page_last               10164
_journal_paper_doi               10.1021/ic9011185
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C14 H18 N2 Na3 Np O16'
_chemical_formula_weight         776.27
_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                70.547(2)
_cell_angle_beta                 74.312(2)
_cell_angle_gamma                69.755(2)
_cell_formula_units_Z            1
_cell_length_a                   6.7731(4)
_cell_length_b                   8.6970(6)
_cell_length_c                   10.4826(7)
_cell_measurement_reflns_used    5617
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.58
_cell_measurement_theta_min      3.05
_cell_volume                     537.80(6)
_computing_cell_refinement       'Bruker SAINT v7.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7579
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         33.71
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    4.227
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.746
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3214
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0809P)^2^+3.8918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                3214
_reflns_number_total             3214
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic9011185_si_001.cif
_cod_data_source_block           Np-DPA
_cod_database_code               4303458