Incorporating Distinct Metal Clusters To Construct Diversity of 3D Pillared-Layer Lanthanide-Transition-Metal Frameworks
Jian-Wen Cheng; Shou-Tian Zheng; Guo-Yu Yang; Inorganic Chemistry 47 (2008) 4930–4935; doi:10.1021/ic800221j

data_4305036
_publ_section_title
;
Incorporating Distinct Metal Clusters To Construct Diversity of 3D
Pillared-Layer Lanthanide-Transition-Metal Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4930
_journal_page_last               4935
_journal_paper_doi               10.1021/ic800221j
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C49 H35.6 Cu5 Er4 I4 N8 O22.3'
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_chemical_name_systematic
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 ? 
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_cell_angle_beta                 109.1520(10)
_cell_angle_gamma                99.330(2)
_cell_formula_units_Z            2
_cell_length_a                   13.583(3)
_cell_length_b                   14.015(3)
_cell_length_c                   19.705(4)
_cell_measurement_reflns_used    8568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.1695
_cell_volume                     3341.8(12)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25183
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.443
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         14842
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0498
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_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^)+(0.0455P)^2^+23.6446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
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_reflns_number_gt                12636
_reflns_number_total             14842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800221j-file002_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 
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_cod_original_cell_volume        3341.9(13)
_cod_original_formula_sum        'C49 H35.60 Cu5 Er4 I4 N8 O22.30'
_cod_database_code               4305036