Bis(4-aminobenzenesulfonato)triaquabis(1,10-phenanthroline)neodymium(III) nitrate tetrahydrate
Ma, Peng; Huang, Miao-Ling; Chen, Kai-Han; Acta Crystallographica Section E 66 (2010) m833–; doi:10.1107/S1600536810023445

data_2226696
_publ_section_title
;
 Bis(4-aminobenzenesulfonato)triaquabis(1,10-phenanthroline)neodymium(III)
 nitrate tetrahydrate
;
_journal_coeditor_code           TK2665
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m833
_journal_paper_doi               10.1107/S1600536810023445
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Nd (C6 H6 N O3 S)2 (C12 H8 N2)2 (H2 O)3] N O3 , 4H2 O'
_chemical_formula_moiety         'C36 H34 N6 Nd O9 S2 +, N O3 -, 4(H2 O)'
_chemical_formula_sum            'C36 H42 N7 Nd O16 S2'
_chemical_formula_weight         1037.13
_chemical_name_systematic
;
Bis(4-aminobenzenesulfonato)triaquabis(1,10-phenanthroline)neodymium(III)
nitrate tetrahydrate
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c 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                   17.4990(18)
_cell_length_b                   14.2788(15)
_cell_length_c                   16.7045(17)
_cell_measurement_reflns_used    2148
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.5
_cell_volume                     4173.9(7)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34751
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_T_max  0.7887
_exptl_absorpt_correction_T_min  0.6562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.761
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0264P)^2^+3.2531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                3287
_reflns_number_total             3883
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2665.cif
_cod_data_source_block           I
_cod_database_code               2226696
_cod_database_fobs_code          2226696