Poly[[diaqua(3-carboxy-5-nitrobenzoato)(μ-5-nitrobenzene-1,3-dicarboxylato)neodymium(III)] 2.5-hydrate]
Raime, Nurul-Nadia; Adnan, Rohana; Rosli, Mohd Mustaqim; Fun, Hoong-Kun; Acta Crystallographica Section E 65 (2009) m1108–m1109; doi:10.1107/S1600536809032486

data_2223013
_publ_section_title
;Poly[[diaqua(3-carboxy-5-nitrobenzoato)(\m-5-nitrobenzene-1,3-dicarboxylato)neodymium(III)]
 2.5-hydrate]
;
_journal_coeditor_code           CI2868
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1108
_journal_page_last               m1109
_journal_paper_doi               10.1107/S1600536809032486
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Nd (C8 H3 N O6) (C8 H4 N O6) (H2 O)2], 2.5H2 O'
_chemical_formula_moiety         'C16 H11 N2 Nd O14, 2.5(H2 O)'
_chemical_formula_sum            'C16 H16 N2 Nd O16.5'
_chemical_formula_weight         644.55
_chemical_name_systematic
'Poly[[diaqua(3-carboxy-5-nitrobenzoato)(\m-5-nitrobenzene-1,3-dicarboxylato)neodymium(III)] 2.5-hydrate]'
_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                69.2790(10)
_cell_angle_beta                 71.7530(10)
_cell_angle_gamma                66.0460(10)
_cell_formula_units_Z            2
_cell_length_a                   9.57480(10)
_cell_length_b                   10.46340(10)
_cell_length_c                   13.3285(2)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.65
_cell_volume                     1118.71(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22527
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.408
_exptl_absorpt_correction_T_max  0.7417
_exptl_absorpt_correction_T_min  0.4844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.768
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5879
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0178
_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^)+(0.0337P)^2^+0.5091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                5725
_reflns_number_total             5879
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2868.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1118.71(2)
_cod_original_formula_sum        'C16 H16 N2 Nd1 O16.5'
_cod_database_code               2223013
_cod_database_fobs_code          2223013