Bis(μ-3-nitrobenzene-1,2-dicarboxylato)-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^1'^;κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^1^,<i>O</i>^2^-bis[triaqua(6-carboxy-2-nitrobenzoato-κ^2^<i>O</i>^1^,<i>O</i>^6^)neodymium(III)] dihydrate
Chang, Yin-cheng; Pei, Zhi-chao; Shuai, Qi; Acta Crystallographica Section E 68 (2012) m1379–; doi:10.1107/S1600536812042754

data_2236684
_publ_section_title
;
 Bis(\m-3-nitrobenzene-1,2-dicarboxylato)-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^1'^;\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^1^,<i>O</i>^2^-bis[triaqua(6-carboxy-2-nitrobenzoato-\k^2^<i>O</i>^1^,<i>O</i>^6^)neodymium(III)]
 dihydrate
;
_journal_coeditor_code           VN2055
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1379
_journal_paper_doi               10.1107/S1600536812042754
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Nd2 (C8 H3 N O6)2 (C8 H4 N O6)2 (H2 O)6], 2H2 O'
_chemical_formula_moiety         'C32 H26 N4 Nd2 O30, 2H2 O'
_chemical_formula_sum            'C32 H30 N4 Nd2 O32'
_chemical_formula_weight         1271.08
_chemical_name_systematic
;
Bis(\m-3-nitrobenzene-1,2-dicarboxylato)-
\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^,<i>O</i>^1'^;
\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^1^,<i>O</i>^2^-bis[triaqua(6-carboxy-2-
nitrobenzoato-\k^2^<i>O</i>^1^,<i>O</i>^6^)neodymium(III)] dihydrate
;
_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                100.4340(10)
_cell_angle_beta                 91.1060(10)
_cell_angle_gamma                104.482(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1460(7)
_cell_length_b                   8.8090(9)
_cell_length_c                   15.1670(13)
_cell_measurement_reflns_used    2861
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.906
_cell_measurement_theta_min      2.588
_cell_volume                     1033.96(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5316
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.602
_exptl_absorpt_correction_T_max  0.7809
_exptl_absorpt_correction_T_min  0.6809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.507
_refine_diff_density_min         -0.875
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0341P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                3196
_reflns_number_total             3618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            vn2055.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2236684
_cod_database_fobs_code          2236684