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_4327276
_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            'C7 H10 N O4 P'
_chemical_formula_weight         203.13
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                94.88(2)
_cell_angle_beta                 94.85(2)
_cell_angle_gamma                96.83(2)
_cell_formula_units_Z            4
_cell_length_a                   7.245(3)
_cell_length_b                   8.766(3)
_cell_length_c                   13.899(5)
_cell_measurement_reflns_used    46.00
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.43
_cell_measurement_theta_min      2.97
_cell_volume                     869.3(6)
_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         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6140
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   'empirical, psi-scans'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.621
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.197
_refine_ls_goodness_of_fit_obs   1.329
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_restrained_S_obs      1.329
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_obs          0.0412
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1070
_refine_ls_wR_factor_obs         0.1039
_reflns_number_observed          2417
_reflns_number_total             3070
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0519372Bsi20051020_020017.cif
_cod_data_source_block           rtp992
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0400P] 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^)+(0.0500P)^2^+0.0400P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4327276