Polynuclear Lanthanide Hydroxo Complexes: New Chemical Precursors for Coordination Polymers
Mahé, N.; Guillou, O.; Daiguebonne, C.; Gérault, Y.; Caneschi, A.; Sangregorio, C.; Chane-Ching, J. Y.; Car, P. E.; Roisnel, T.; Inorganic Chemistry 44 (2005) 7743–7750; doi:10.1021/ic0401086

data_4309806
_publ_section_title
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 Polynuclear Lanthanide Hydroxo Complexes: New Chemical Precursors for
 Coordination Polymers
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_journal_coden_ASTM              INOCAJ
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7743
_journal_page_last               7750
_journal_paper_doi               10.1021/ic0401086
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'N8 O49 Yb6'
_chemical_formula_weight         1934.32
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.5240(7)
_cell_angle_beta                 108.7010(7)
_cell_angle_gamma                110.7920(11)
_cell_formula_units_Z            1
_cell_length_a                   9.99500(10)
_cell_length_b                   10.0266(2)
_cell_length_c                   11.3080(2)
_cell_measurement_temperature    298(2)
_cell_volume                     969.84(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10145
_diffrn_reflns_theta_full        32.10
_diffrn_reflns_theta_max         32.10
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    14.471
_exptl_crystal_density_diffrn    3.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             868
_refine_diff_density_max         3.546
_refine_diff_density_min         -3.650
_refine_diff_density_rms         0.331
_refine_ls_extinction_coef       0.0120(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         6737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+3.6139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                5985
_reflns_number_total             6737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0401086_5.cif
_cod_data_source_block           ybno
_cod_depositor_comments
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The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_database_code               4309806