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_4318400
_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            'C8 H15 N2 Nd O11'
_chemical_formula_weight         459.45
_chemical_name_systematic
;
  ?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.7350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0279(4)
_cell_length_b                   18.1362(8)
_cell_length_c                   8.5631(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1367.56(11)
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5652
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    3.848
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.878246
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.112
_refine_ls_goodness_of_fit_obs   1.026
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1959
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.124
_refine_ls_restrained_S_obs      1.041
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_obs          0.0229
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+3.6124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0684
_refine_ls_wR_factor_obs         0.0599
_reflns_number_observed          1782
_reflns_number_total             1959
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020197r_1.cif
_cod_data_source_block           junk
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0267P)^2^+3.6124P] 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^)+(0.0267P)^2^+3.6124P] 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               4318400