Poly[[aquaneodymium(III)]-μ~3~-decane-1,10-dicarboxylato-μ~3~-9-carboxynonanecarboxylato]
Borkowski, Lauren A.; Cahill, Christopher L.; Acta Crystallographica Section C 60 (2004) m159–m161; doi:10.1107/S0108270104003427

data_2013958
_publ_section_title
Poly[[aquaneodymium(III)]-\m~3~-decane-1,10-dicarboxylato-\m~3~-9-carboxynonanecarboxylato]
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m159
_journal_page_last               m161
_journal_paper_doi               10.1107/S0108270104003427
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Nd (C10 H16 O4) (C10 H17 O4) (H2 O)]'
_chemical_formula_moiety         'C20 H35 Nd O9'
_chemical_formula_sum            'C20 H35 Nd O9'
_chemical_formula_weight         563.72
_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
_cell_angle_alpha                97.991(2)
_cell_angle_beta                 100.883(2)
_cell_angle_gamma                97.866(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4365(5)
_cell_length_b                   9.0109(7)
_cell_length_c                   15.4080(13)
_cell_measurement_reflns_used    1466
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.47
_cell_measurement_theta_min      2.31
_cell_volume                     1122.95(15)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'CrystalMaker (CrystalMaker Software, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.1133
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9349
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    2.359
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.679
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0276P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                4396
_reflns_number_total             5314
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1733.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1122.95(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2013958