Metal Alkoxycarboxylate Complexes. I. Poly[aquabis(methoxyacetato)(nitrato)neodymium(III)]
Mague, Joel T.; Apblett, Allen W.; Walker, Edwin H.; Acta Crystallographica Section C 54 (1998) 1588–1590; doi:10.1107/S0108270198006921

data_2007803
_publ_section_title
;
 Metal Alkoxycarboxylate Complexes. I.
 Poly[aquabis(methoxyacetato)(nitrato)neodymium(III)]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1588
_journal_page_last               1590
_journal_paper_doi               10.1107/S0108270198006921
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Nd (C3 H5 O3)2 (N O3) (H2 O1)]'
_chemical_formula_structural     'Nd (C3 H5 O3)2 (O H2) (N O3)'
_chemical_formula_sum            'C6 H12 N Nd O10'
_chemical_formula_weight         402.41
_chemical_name_systematic
;
catena-Bis(methoxyacetato)nitratoaquoneodymium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.081(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2457(11)
_cell_length_b                   11.9757(9)
_cell_length_c                   17.1228(14)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.76
_cell_measurement_theta_min      12.23
_cell_volume                     1280.7(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD-4 (Harms & Wocadlo, 1987)'
_computing_molecular_graphics    'SHELXTL-Plus (Siemens, 1994)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_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  0.021
_diffrn_reflns_av_sigmaI/netI    0.036
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2465
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        -5.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.098
_exptl_absorpt_correction_T_max  0.483
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'Light purple'
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_meas      2.1
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.781
_refine_diff_density_min         -0.738
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.167
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_restrained_S_obs      1.222
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.033
_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^)+(0.0540P)^2^+1.1239P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.094
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                1823
_reflns_number_total             2245
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1460.cif
_cod_data_source_block           aa106
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0540P)^2^+1.1239P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0540P)^2^+1.1239P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007803