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_4309803
_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            'Cl Er6 N7 O44'
_chemical_formula_weight         1841.08
_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                83.2310(7)
_cell_angle_beta                 87.4200(7)
_cell_angle_gamma                87.0650(14)
_cell_formula_units_Z            2
_cell_length_a                   10.2125(2)
_cell_length_b                   12.5924(2)
_cell_length_c                   15.3708(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1958.81(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45305
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    12.910
_exptl_crystal_density_diffrn    3.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1652
_refine_diff_density_max         6.846
_refine_diff_density_min         -2.574
_refine_diff_density_rms         0.457
_refine_ls_extinction_coef       0.00150(18)
_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   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         10498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0976P)^2^+15.5838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                7614
_reflns_number_total             10498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0401086_2.cif
_cod_data_source_block           multiscan
_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               4309803