<i>catena</i>-Poly[[tetra-μ-anilinoacetato-bis(1,10-phenanthroline)dineodymium(III)]-di-μ-anilinoacetato]
Zhong, H.; Yang, X.-M.; Xie, H.-L.; Luo, C.-J.; Acta Crystallographica Section E 63 (2007) m2680–m2681; doi:10.1107/S1600536807048489

data_2215725
_publ_section_title
<i>catena</i>-Poly[[tetra-\m-anilinoacetato-bis(1,10-phenanthroline)dineodymium(III)]-di-\m-anilinoacetato]
_journal_coeditor_code           AT2416
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2680
_journal_page_last               m2681
_journal_paper_doi               10.1107/S1600536807048489
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Nd2 (C8 H8 N O2)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C72 H64 N10 Nd2 O12'
_chemical_formula_sum            'C72 H64 N10 Nd2 O12'
_chemical_formula_weight         1549.82
_chemical_name_systematic
;
<i>catena</i>-Poly[[tetra-\m-anilinoacetato-bis(1,10-\
phenanthroline)dineodymium(III)]-di-\m-anilinoacetato]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 106.709(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.9153(14)
_cell_length_b                   8.488(2)
_cell_length_c                   20.6617(18)
_cell_measurement_reflns_used    9024
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.662
_cell_measurement_theta_min      2.403
_cell_volume                     3345.2(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26208
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  0.8836
_exptl_absorpt_correction_T_min  0.6202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.477
_refine_diff_density_min         -0.725
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7191
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+0.285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                4868
_reflns_number_total             7191
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2416.cif
_cod_data_source_block           I
_cod_original_cell_volume        3345.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215725
_cod_database_fobs_code          2215725