Three-Dimensional Open-Framework Neodymium Oxalates with Organic Functional Groups Protruding in 12-Member Channels
R. Vaidhyanathan; Srinivasan Natarajan; C. N. R. Rao; Inorganic Chemistry 41 (2002) 4496–4501; doi:10.1021/ic020197r

data_4318401
_publ_section_title
;
 Three-Dimensional Open-Framework Neodymium Oxalates with Organic
 Functional Groups Protruding in 12-Member Channels
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4496
_journal_page_last               4501
_journal_paper_doi               10.1021/ic020197r
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C9 H14 N2 Nd O10'
_chemical_formula_weight         454.46
_chemical_name_systematic
;
  ?
;
_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
_cell_angle_alpha                109.388(2)
_cell_angle_beta                 98.5080(10)
_cell_angle_gamma                102.361(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6222(9)
_cell_length_b                   9.5683(10)
_cell_length_c                   9.5712(10)
_cell_measurement_temperature    293(2)
_cell_volume                     706.73(13)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3031
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    3.738
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.642946
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    2.220
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.088
_refine_diff_density_min         -1.880
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.893
_refine_ls_goodness_of_fit_obs   0.864
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2033
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.893
_refine_ls_restrained_S_obs      0.865
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_obs          0.0446
_refine_ls_shift/esd_max         2.800
_refine_ls_shift/esd_mean        0.116
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1298
_refine_ls_wR_factor_obs         0.1150
_reflns_number_observed          1730
_reflns_number_total             2033
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020197r_2.cif
_cod_data_source_block           sad1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4318401