From Metalloligand to Interpenetrating Channels: Synthesis, Characterization, and Properties of a 2p-3d-4f Heterometallic Coordination Polymer {[Na5Cu8Sm4(NTA)8(ClO4)8(H2O)22].ClO4.8H2O}n
Jing-xin Ma; Xiao-feng Huang; You Song; Xue-qin Song; Wei-sheng Liu; Inorganic Chemistry 48 (2009) 6326–6328; doi:10.1021/ic900566v

data_4302657
_publ_section_title
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From Metalloligand to Interpenetrating Channels: Synthesis,
Characterization, and Properties of a 2p-3d-4f Heterometallic
Coordination Polymer {[Na5Cu8Sm4(NTA)8(ClO4)8(H2O)22].ClO4.8H2O}n
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6326
_journal_page_last               6328
_journal_paper_doi               10.1021/ic900566v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C48 H108 Cl9 Cu8 N8 Na5 O114 Sm4'
_chemical_formula_weight         4165.14
_chemical_name_systematic
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 ? 
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.0410(14)
_cell_length_b                   17.0410(14)
_cell_length_c                   25.371(2)
_cell_measurement_reflns_used    12371
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.613
_cell_measurement_theta_min      2.331
_cell_volume                     7367.6(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker 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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            30034
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    2.992
_exptl_absorpt_correction_T_max  0.3528
_exptl_absorpt_correction_T_min  0.3053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.44
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.032(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0884P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                5612
_reflns_number_total             6450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900566v_si_002.cif
_cod_data_source_block           070926c
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        7367.7(11)
_cod_database_code               4302657