Nitrophenolate as a Building Block for Lanthanide Chains, Layers, and Clusters
Markus R. Bürgstein; Michael T. Gamer; Peter W. Roesky; Journal of the American Chemical Society 126 (2004) 5213–5218; doi:10.1021/ja0396044

data_4112490
_publ_contact_author
;
      Prof. Dr. Peter Roesky
      Freie Universit\"at Berlin
      Fabeckstr. 34-36
      14195 Berlin
      Bundesrepublik Deutschland
;
_publ_contact_author_email       roesky@chemie.fu-berlin.de
_publ_contact_author_fax         +49/(0)3083852440
_publ_contact_author_phone       +49/(0)3083854004
_publ_section_title
;
 Nitrophenolate as a Building Block for Lanthanide Chains, Layers, and
 Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5213
_journal_page_last               5218
_journal_paper_doi               10.1021/ja0396044
_journal_volume                  126
_journal_year                    2004
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0(6)
_cell_angle_beta                 119.10(3)
_cell_angle_gamma                90.0(6)
_cell_formula_units_Z            4
_cell_length_a                   14.722(4)
_cell_length_b                   18.265(11)
_cell_length_c                   15.108(6)
_cell_measurement_temperature    203(2)
_cell_volume                     3550(3)
_computing_molecular_graphics    'Diamond 2.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  Stoe-IPDS
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        20.80
_diffrn_reflns_theta_max         20.80
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       plates
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+5.1915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                4317
_reflns_number_total             6894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0396044si20031114_124155_6.cif
_cod_data_source_block           5b
_cod_original_formula_sum        'C32.50 H25 Eu K2 N5 O15'
_cod_database_code               4112490