Hydrogen Bonded Framework Structures Constructed from 2-(Pyridyl N-oxide) Methylphosphonic Acid Ligands and Erbium(III)
Xin-min Gan; Iris Binyamin; Brian M. Rapko; Jesse Fox; Eileen N. Duesler; Robert T. Paine; Inorganic Chemistry 43 (2004) 2443–2448; doi:10.1021/ic0351850

data_4310795
_publ_section_title
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 Hydrogen Bonded Framework Structures Constructed from 2-(Pyridyl N-oxide)
 Methylphosphonic Acid Ligands and Erbium(III)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2443
_journal_page_last               2448
_journal_paper_doi               10.1021/ic0351850
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C24 H45 Er N4 O24 P4'
_chemical_formula_weight         1064.78
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.589(4)
_cell_length_b                   9.487(2)
_cell_length_c                   24.734(11)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.53
_cell_measurement_theta_min      2.24
_cell_volume                     3878(2)
_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  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7030
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.425
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.611
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.206
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         3414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_restrained_S_obs      1.206
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_obs          0.0237
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0601
_refine_ls_wR_factor_obs         0.0597
_reflns_number_observed          3248
_reflns_number_total             3414
_reflns_observed_criterion       2sigma(I)
_cod_data_source_file            ic0351850si20031020_102714_1.cif
_cod_data_source_block           rtp987/Er(1-)3_1.8H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+10.0000P] 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^)+(0.0200P)^2^+10.0000P] 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        3877.3(21)
_cod_database_code               4310795