<i>catena</i>-Poly[[penta-μ-benzoato-μ-chlorido-dioxanedineodymium(III)] dioxane 2.5-solvate]
Bertke, Jeffrey A.; Oliver, Allen G.; Henderson, Kenneth W.; Acta Crystallographica Section E 68 (2012) m690–; doi:10.1107/S1600536812017746

data_2234598
_publ_section_title
;
 <i>catena</i>-Poly[[penta-\m-benzoato-\m-chlorido-dioxanedineodymium(III)]
 dioxane 2.5-solvate]
;
_journal_coeditor_code           FJ2541
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m690
_journal_paper_doi               10.1107/S1600536812017746
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Nd2 (C7 H5 O2)5 Cl (C4 H8 O2)], 2.5C4 H8 O2'
_chemical_formula_moiety         'C39 H33 Cl Nd2 O12, 2.5C4 H8 O2'
_chemical_formula_sum            'C49 H53 Cl Nd2 O17'
_chemical_formula_weight         1237.84
_chemical_name_systematic
;
<i>catena</i>-Poly[[penta-\m-benzoato-\m-chlorido-dioxanedineodymium(III)]
dioxane 2.5-solvate]
;
_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                102.785(3)
_cell_angle_beta                 96.943(3)
_cell_angle_gamma                104.316(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7631(5)
_cell_length_b                   13.6077(6)
_cell_length_c                   14.2614(7)
_cell_measurement_reflns_used    2312
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.99
_cell_measurement_theta_min      2.40
_cell_volume                     2299.68(19)
_computing_cell_refinement       'SAINT (Bruker, 2008'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0874
_diffrn_reflns_av_sigmaI/netI    0.1167
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27066
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    2.368
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.942
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         8104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0572P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                4870
_reflns_number_total             8104
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2541.cif
_cod_data_source_block           I
_cod_original_cell_volume        2299.68(18)
_cod_database_code               2234598
_cod_database_fobs_code          2234598