A Three-Dimensional Framework Structure Constructed from 2-(2-Pyridyl-N-oxide) Ethylphosphonic Acid and Nd(III)
Xin-min Gan; Brian M. Rapko; Jesse Fox; Iris Binyamin; Sylvie Pailloux; Eileen N. Duesler; Robert T. Paine; Inorganic Chemistry 45 (2006) 3741–3745; doi:10.1021/ic051937+

data_4327275
_publ_section_title
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 A Three-Dimensional Framework Structure Constructed from
 2-(2-Pyridyl-N-oxide) Ethylphosphonic Acid and Nd(III)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3741
_journal_page_last               3745
_journal_paper_doi               10.1021/ic051937+
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C21 H27 N3 Nd O12 P3'
_chemical_formula_weight         750.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           'rhombohedral, hexagonal'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   21.081(3)
_cell_length_b                   21.081(3)
_cell_length_c                   10.4954(15)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.45
_cell_measurement_theta_min      3.86
_cell_volume                     4039.4(10)
_computing_cell_refinement       'Siemens XSCANS, 1991'
_computing_data_collection       'Siemens XSCANS, 1991'
_computing_data_reduction        'Siemens XSCANS, 1991'
_computing_molecular_graphics    'Siemens SHELXTL Version 5, 1994'
_computing_publication_material  'Siemens SHELXTL Version 5, 1994'
_computing_structure_refinement  'Siemens SHELXTL Version 5, 1994'
_computing_structure_solution    'Siemens SHELXTL Version 5, 1994'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9597
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.174
_exptl_absorpt_correction_T_max  0.8286
_exptl_absorpt_correction_T_min  0.7603
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    none
_exptl_crystal_description       rod
_exptl_crystal_F_000             2250
_exptl_crystal_size_max          0.529
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.207
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          -0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0417
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                1569
_reflns_number_total             1760
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0519372Bsi20051020_020000.cif
_cod_data_source_block           rtp991o
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+3.0000P] 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^)+(0.0240P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4039.5(10)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4327275