Synthesis and Characterization of Two Novel Lanthanide Coordination Polymers with an Open Framework Based on an Unprecedented [Ln7(μ3-OH)8]13+ Cluster
Xiang-Jun Zheng; Lin-Pei Jin; Song Gao; Inorganic Chemistry 43 (2004) 1600–1602; doi:10.1021/ic0352699

data_4310673
_publ_section_title
;
 Synthesis and Characterization of Two Novel Lanthanide Coordination
 Polymers with an Open Framework Based on an Unprecedented
 [Ln7(\m3-OH)8]13+ Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1600
_journal_page_last               1602
_journal_paper_doi               10.1021/ic0352699
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C73 H68 Ho7 O44.5'
_chemical_formula_weight         2811.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 91.832(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.961(4)
_cell_length_b                   23.415(6)
_cell_length_c                   24.165(6)
_cell_measurement_reflns_used    894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.55
_cell_volume                     9026(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38149
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    6.152
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.775005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5324
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
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_refine_diff_density_min         -2.084
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         15845
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_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+70.7662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1668
_reflns_number_gt                9636
_reflns_number_total             15845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0352699si20031104_050756_1.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        9027(4)
_cod_original_formula_sum        'C73 H68 Ho7 O44.50'
_cod_database_code               4310673